(3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

• ChemBase ID: 186083
• Molecular Formular: C21H16O4
• Molecular Mass: 332.34934
• Monoisotopic Mass: 332.10485899
• SMILES: c\1(=C\c2ccc(cc2)OC)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1ccc(cc1)/C=c/1\oc2cccc3c2c(c1=O)ccc3OC
• InChI: InChI=1S/C21H16O4/c1-23-14-8-6-13(7-9-14)12-19-21(22)16-10-11-17(24-2)15-4-3-5-18(25-19)20(15)16/h3-12H,1-2H3/b19-12-
• InChIKey: VSHJJYYIZBMTFV-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one
• IUPAC Traditional name: (3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one

Database IDs

• PubChem SID: 164241993
• PubChem CID: 759539

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.148242
• LogD (pH = 7.4): 4.148242
• Log P: 4.148242
• Molar Refractivity: 96.4229 cm^3
• Polarizability: 37.83606 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Description: Cis/Trans Isomers
• Classification: Derivatives & analogs of Natural Compounds