7'-hydroxy-2'-methyl-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: 217979
• Molecular Formular: C21H24O4
• Molecular Mass: 340.41286
• Monoisotopic Mass: 340.16745925
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC2(CC1O)CCCCC2
• Canonical SMILES: OC1CC2(CCCCC2)Oc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C21H24O4/c1-12-18-15(13-6-5-7-14(13)20(23)24-18)10-16-17(22)11-21(25-19(12)16)8-3-2-4-9-21/h10,17,22H,2-9,11H2,1H3
• InChIKey: IEBAMPNFBMIYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-hydroxy-2'-methyl-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'-methyl-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: 164273889
• PubChem CID: 16407966

CALCULATED PROPERTIES

• Acid pKa: 14.121165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7187889
• LogD (pH = 7.4): 3.7187889
• Log P: 3.7187889
• Molar Refractivity: 94.7772 cm^3
• Polarizability: 36.82502 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