14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 187428
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(c(o1)C)C)c3
• Canonical SMILES: O=c1oc2cc3oc(c(c3cc2c2c1CCCC2)C)C
• InChI: InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
• InChIKey: XHLNYQWMGGXIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164243338
• PubChem CID: 854708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7758222
• LogD (pH = 7.4): 3.7758222
• Log P: 3.7758222
• Molar Refractivity: 76.6195 cm^3
• Polarizability: 30.24038 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds