12-methyl-16-(4-phenylphenyl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 196566
• Molecular Formular: C29H24O3
• Molecular Mass: 420.49906
• Monoisotopic Mass: 420.17254463
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1c2occ(c2cc2c1oc(=O)c1c2CCCCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H24O3/c1-18-27-25(16-24-22-10-6-3-7-11-23(22)29(30)32-28(18)24)26(17-31-27)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11H2,1H3
• InChIKey: BBIPYVNWICMHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-16-(4-phenylphenyl)-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 12-methyl-16-(4-phenylphenyl)-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164252476
• PubChem CID: 1801176

CALCULATED PROPERTIES

• LogD (pH = 7.4): 7.3152804
• Log P: 7.3152804
• Molar Refractivity: 126.3432 cm^3
• Polarizability: 52.422764 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3152804

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds