5-methoxy-15-(4-methylphenyl)-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: 191622
• Molecular Formular: C23H16O4
• Molecular Mass: 356.37074
• Monoisotopic Mass: 356.10485899
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c(co1)c1ccc(cc1)C)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)occ2c1ccc(cc1)C
• InChI: InChI=1S/C23H16O4/c1-13-3-5-14(6-4-13)20-12-26-21-11-22-17(10-18(20)21)16-8-7-15(25-2)9-19(16)23(24)27-22/h3-12H,1-2H3
• InChIKey: WMQFEKKIEGEQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-15-(4-methylphenyl)-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-methylphenyl)-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: 164247532
• PubChem CID: 3594608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.087426
• LogD (pH = 7.4): 5.087426
• Log P: 5.087426
• Molar Refractivity: 102.4208 cm^3
• Polarizability: 42.828094 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds