5-methoxy-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 196443
• Molecular Formular: C28H18O4
• Molecular Mass: 418.44012
• Monoisotopic Mass: 418.12050906
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)occ2c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H18O4/c1-30-20-11-12-21-22-14-23-25(16-31-26(23)15-27(22)32-28(29)24(21)13-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16H,1H3
• InChIKey: DBQSKLMDAOJSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 5-methoxy-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164252353
• PubChem CID: 1800877

CALCULATED PROPERTIES

• Molar Refractivity: 122.5158 cm^3
• Polarizability: 52.14703 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2212305
• LogD (pH = 7.4): 6.2212305
• Log P: 6.2212305

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds