Metabolite 6-methyl-griseofulvin

Name
6-methyl-griseofulvin
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 336.767
Monoisotopic: 336.076451361
Chemical Formula
C17H17ClO5
InChI Key
QNPINWFXONNRKM-XLFHBGCDSA-N
InChI
InChI=1S/C17H17ClO5/c1-8-5-11(21-3)13-15(14(8)18)23-17(16(13)20)9(2)6-10(19)7-12(17)22-4/h5,7,9H,6H2,1-4H3/t9-,17+/m1/s1
IUPAC Name
(2S,6'R)-7-chloro-2',4-dimethoxy-6,6'-dimethyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
SMILES
COC1=CC(C)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00aj-9114000000-bf0baf8b7848bbcb6c72
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-3559e346b1db1167f07a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0009000000-f075db4c2324f61d6ef8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2349000000-4889177ad9383ca79054
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-9184000000-eb3a61dc5f77ae0cc786
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-6293000000-1c8f2fda085e52eba126
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9741000000-79533e0a58aede02ace4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.6950209
predicted
DarkChem Lite v0.1.0
[M-H]-177.98723
predicted
DeepCCS 1.0 (2019)
[M+H]+185.3455209
predicted
DarkChem Lite v0.1.0
[M+H]+180.34521
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.4836209
predicted
DarkChem Lite v0.1.0
[M+Na]+186.53978
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061129
ChemSpider
30778631
ZINC
ZINC000095618876
Predicted Properties
PropertyValueSource
Water Solubility0.0112 mg/mLALOGPS
logP2.55ALOGPS
logP2.84Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.62Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area61.83 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity86.42 m3·mol-1Chemaxon
Polarizability33.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon