(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-bis(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

• ChemBase ID: 304583
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C1=C([C@@H]2[C@H]([C@](C1=O)(O)C)[C@@H]1[C@](C(=O)[C@@H]2C(=C1)C(C)C)(O)C)C(C)C
• Canonical SMILES: CC(C1=CC(=O)[C@]([C@H]2[C@@H]1[C@H]1C(=C[C@H]2[C@@](C1=O)(C)O)C(C)C)(C)O)C
• InChI: InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15-,16+,17+,19+,20-/m0/s1
• InChIKey: YNYHPBIGKWCFOA-GNNUITGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-bis(propan-2-yl)tricyclo[6.2.2.0^2,^7]dodeca-5,11-diene-4,9-dione
• IUPAC Traditional name: (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-6,12-diisopropyl-3,10-dimethyltricyclo[6.2.2.0^2,^7]dodeca-5,11-diene-4,9-dione
• Synonyms: 3,10-Dihydroxydielmentha-5,11-diene-4,9-dione

Database IDs

• CAS Number: 106623-23-8

CALCULATED PROPERTIES

• Acid pKa: 12.542845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5398128
• LogD (pH = 7.4): 2.5398097
• Log P: 2.5398128
• Molar Refractivity: 94.0368 cm^3
• Polarizability: 36.284588 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder