Metabolite 6'-exomethylene
- Name
- 6'-exomethylene
- Description
- Not Available
- Structure
Structure for 6'-exomethylene
- Synonyms
- Not Available
- UNII
- 72UQ8975UG
- CAS number
- Not Available
- Weight
- Average: 416.558
Monoisotopic: 416.256274259 - Chemical Formula
- C25H36O5
- InChI Key
- WDTQWJUBUXHODX-BGYTUHEHSA-N
- InChI
- InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1
- IUPAC Name
- (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-3-methylidene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
- SMILES
- [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])=C([H])C3=C([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.1465641 predictedDarkChem Lite v0.1.0 [M-H]- 187.29924 predictedDeepCCS 1.0 (2019) [M+H]+ 220.2558641 predictedDarkChem Lite v0.1.0 [M+H]+ 188.95656 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.9074641 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.58092 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23936124
- ChEMBL
- CHEMBL3544663
- ZINC
- ZINC000003785225
- Predicted Properties
Property Value Source Water Solubility 0.00455 mg/mL ALOGPS logP 4.09 ALOGPS logP 4.11 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.91 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.46 m3·mol-1 Chemaxon Polarizability 47.04 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon