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: 210451
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c12c3c(oc(=O)c1CCC2)cc1OC2(CCc1c3)CCCCC2
• Canonical SMILES: O=c1oc2cc3OC4(CCCCC4)CCc3cc2c2c1CCC2
• InChI: InChI=1S/C20H22O3/c21-19-15-6-4-5-14(15)16-11-13-7-10-20(8-2-1-3-9-20)23-17(13)12-18(16)22-19/h11-12H,1-10H2
• InChIKey: NFXINGCOLOPMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164266361
• PubChem CID: 1792248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5089726
• LogD (pH = 7.4): 4.5089726
• Log P: 4.5089726
• Molar Refractivity: 88.2641 cm^3
• Polarizability: 34.3635 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds