7-methyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 186206
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccccc1)C)CCC3
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c2c1CCC2)occ3c1ccccc1
• InChI: InChI=1S/C21H16O3/c1-12-10-17-19(14-8-5-9-15(14)21(22)24-17)20-18(12)16(11-23-20)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
• InChIKey: BENKKFKZMFSIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 7-methyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164242116
• PubChem CID: 707835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.778918
• LogD (pH = 7.4): 4.778918
• Log P: 4.778918
• Molar Refractivity: 92.005 cm^3
• Polarizability: 37.6596 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