10-methyl-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: 186235
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H16O3/c1-12-19-17(18(11-23-19)13-6-3-2-4-7-13)10-16-14-8-5-9-15(14)21(22)24-20(12)16/h2-4,6-7,10-11H,5,8-9H2,1H3
• InChIKey: RSLJNPHUPRVOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-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: 10-methyl-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: 164242145
• PubChem CID: 707722

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: 37.65828 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