7-(4-methoxyphenyl)-2-methyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

• ChemBase ID: 194760
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: c12c(c3c(o1)CCCC3)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c3CCCCc3oc1c2C
• InChI: InChI=1S/C23H20O4/c1-13-22-18(16-5-3-4-6-20(16)26-22)11-19-17(12-21(24)27-23(13)19)14-7-9-15(25-2)10-8-14/h7-12H,3-6H2,1-2H3
• InChIKey: LHDFNUFTRGMTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-2-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one
• IUPAC Traditional name: 7-(4-methoxyphenyl)-2-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164250670
• PubChem CID: 1798221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9477797
• LogD (pH = 7.4): 4.9477797
• Log P: 4.9477797
• Molar Refractivity: 112.9605 cm^3
• Polarizability: 40.426785 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