14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

• ChemBase ID: 186209
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: c12c(oc(c1C)C)cc1c(c3c(c(=O)o1)cccc3)c2
• Canonical SMILES: Cc1oc2c(c1C)cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C17H12O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h3-8H,1-2H3
• InChIKey: PYIBLSBDEXLQSR-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(10),2,4,6,11,14,16-heptaen-8-one
• IUPAC Traditional name: 14,15-dimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

Database IDs

• PubChem SID: 164242119
• PubChem CID: 707801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7974336
• LogD (pH = 7.4): 3.7974336
• Log P: 3.7974336
• Molar Refractivity: 75.9711 cm^3
• Polarizability: 31.061129 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