7'-hydroxy-2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.03,8.011,15]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one

• ChemBase ID: 217597
• Molecular Formular: C22H26O4
• Molecular Mass: 354.43944
• Monoisotopic Mass: 354.18310931
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC2(CC1O)CC(CCC2)C
• Canonical SMILES: CC1CCCC2(C1)CC(O)c1c(O2)c(C)c2c(c1)c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H26O4/c1-12-5-4-8-22(10-12)11-18(23)17-9-16-14-6-3-7-15(14)21(24)25-19(16)13(2)20(17)26-22/h9,12,18,23H,3-8,10-11H2,1-2H3
• InChIKey: QUENKKPOINSKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-hydroxy-2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one
• IUPAC Traditional name: 7'-hydroxy-2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraen-16'-one

Database IDs

• PubChem SID: 164273507
• PubChem CID: 16407596

CALCULATED PROPERTIES

• Acid pKa: 14.121147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.005808
• LogD (pH = 7.4): 4.005808
• Log P: 4.005808
• Molar Refractivity: 99.3258 cm^3
• Polarizability: 38.664845 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds