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
- Griseofulvin 6-methyl-griseofulvin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.6950209 predictedDarkChem Lite v0.1.0 [M-H]- 177.98723 predictedDeepCCS 1.0 (2019) [M+H]+ 185.3455209 predictedDarkChem Lite v0.1.0 [M+H]+ 180.34521 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.4836209 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.53978 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061129
- ChemSpider
- 30778631
- ZINC
- ZINC000095618876
- Predicted Properties
Property Value Source Water Solubility 0.0112 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.84 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 19.62 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 61.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.42 m3·mol-1 Chemaxon Polarizability 33.38 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 No Chemaxon