15-(4-methoxyphenyl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 186729
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)c1ccc(cc1)OC)c3
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C22H18O4/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/h6-12H,2-5H2,1H3
• InChIKey: DQOUUXGTYRFGFO-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(7),10,12(16),14-pentaen-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(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164242639
• PubChem CID: 707756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5523934
• LogD (pH = 7.4): 4.5523934
• Log P: 4.5523934
• Molar Refractivity: 98.028 cm^3
• Polarizability: 40.216015 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