3D structure for dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (DB07932)

11531308
  -OEChem-10051721113D

47 50  0     1  0  0  0  0  0999 V2000
   -1.2687   -0.1980   -2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -3.2804    0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.8484   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -2.4038    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.3127    1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -3.3408    0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    5.2981    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -1.2605   -1.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3814    0.8355   -1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3713   -0.5598   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.7546   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.1904   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.1073   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.2826   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.9358   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -2.3303    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.7366    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.7981    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.9844   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.4705   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    3.0363    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.4875    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    3.1106    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.1600   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    4.1625    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -2.6685    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    4.1996    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -4.4761    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.5849    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -2.1855   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    1.7665   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -1.6657    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.1775   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.0827   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    3.0336    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -2.8786    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    3.1304   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.2980   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    5.0071    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -5.1413    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -4.9784    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -4.2420    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    3.4402   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    2.9537    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    1.9573    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -3.6212    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    5.1515    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 26  1  0  0  0  0
  6 46  1  0  0  0  0
  7 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07932

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CRLQCBACIMUGDZ-BGYRXZFFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12O[C@]([H])(C(C(=O)OC)=C1C(=O)OC)C(=C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+

> <INCHI_KEY>
CRLQCBACIMUGDZ-BGYRXZFFSA-N

> <FORMULA>
C22H18O7

> <MOLECULAR_WEIGHT>
394.3741

> <EXACT_MASS>
394.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9425322550529991

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93856196580527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.0086940669999995

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.123976281292167

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8738935615298855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295611536421375

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
103.30450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (DB07932)

Structure for dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (DB07932)