15-(4-methoxyphenyl)-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: 190185
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: c1(=O)oc2c(c3c1cccc3)cc1c(coc1c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H14O4/c1-24-14-8-6-13(7-9-14)19-12-25-20-11-21-17(10-18(19)20)15-4-2-3-5-16(15)22(23)26-21/h2-12H,1H3
• InChIKey: UWKKHIGTYQHQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-methoxyphenyl)-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: 15-(4-methoxyphenyl)-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: 164246095
• PubChem CID: 707817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.574005
• LogD (pH = 7.4): 4.574005
• Log P: 4.574005
• Molar Refractivity: 97.3796 cm^3
• Polarizability: 41.063522 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds