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

• ChemBase ID: 218037
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC2(CC1=O)CC(CCC2)C
• Canonical SMILES: CC1CCCC2(C1)CC(=O)c1c(O2)c(C)c2c(c1)c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H24O4/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/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: FIAKOIHLLJSBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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')-tetraene-7',16'-dione
• IUPAC Traditional name: 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')-tetraene-7',16'-dione

Database IDs

• PubChem SID: 164273947
• PubChem CID: 16408019

CALCULATED PROPERTIES

• Acid pKa: 14.627389
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3209453
• LogD (pH = 7.4): 4.3209453
• Log P: 4.3209453
• Molar Refractivity: 98.4864 cm^3
• Polarizability: 38.106007 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds