14-phenyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 186257
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)c1ccccc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H14O3/c21-20-14-8-4-7-13(14)15-9-16-17(12-5-2-1-3-6-12)11-22-18(16)10-19(15)23-20/h1-3,5-6,9-11H,4,7-8H2
• InChIKey: DXFJDGKIHQIXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164242167
• PubChem CID: 680339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2654963
• LogD (pH = 7.4): 4.2654963
• Log P: 4.2654963
• Molar Refractivity: 86.9638 cm^3
• Polarizability: 35.89191 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds