14-(3-methoxyphenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 192568
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1cc(OC)ccc1)C)CCCC3
• Canonical SMILES: COc1cccc(c1)c1coc2c1c(C)cc1c2c2CCCCc2c(=O)o1
• InChI: InChI=1S/C23H20O4/c1-13-10-19-21(16-8-3-4-9-17(16)23(24)27-19)22-20(13)18(12-26-22)14-6-5-7-15(11-14)25-2/h5-7,10-12H,3-4,8-9H2,1-2H3
• InChIKey: OKHAQEJLENEKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3-methoxyphenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 14-(3-methoxyphenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164248478
• PubChem CID: 1325432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.065815
• LogD (pH = 7.4): 5.065815
• Log P: 5.065815
• Molar Refractivity: 103.0692 cm^3
• Polarizability: 41.987263 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