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

• ChemBase ID: 186935
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c\1(=C\c2cc(c(cc2)OC)OC)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=c/1\oc2cccc3c2c(c1=O)ccc3OC
• InChI: InChI=1S/C22H18O5/c1-24-16-10-8-15-21-14(16)5-4-6-18(21)27-20(22(15)23)12-13-7-9-17(25-2)19(11-13)26-3/h4-12H,1-3H3/b20-12-
• InChIKey: ABCQPOKILPCJQT-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242845
• PubChem CID: 1756979

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9905705
• LogD (pH = 7.4): 3.9905705
• Log P: 3.9905705
• Molar Refractivity: 102.8861 cm^3
• Polarizability: 40.33882 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds