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

• ChemBase ID: 187017
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c\1(=C\c2cc3c(OCO3)cc2)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1ccc2c3c1cccc3o/c(=C\c1ccc3c(c1)OCO3)/c2=O
• InChI: InChI=1S/C21H14O5/c1-23-15-8-6-14-20-13(15)3-2-4-17(20)26-19(21(14)22)10-12-5-7-16-18(9-12)25-11-24-16/h2-10H,11H2,1H3/b19-10-
• InChIKey: KJAQJIYADOSPQJ-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-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-(2H-1,3-benzodioxol-5-ylmethylidene)-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: 164242927
• PubChem CID: 1757041

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9291465
• LogD (pH = 7.4): 3.9291465
• Log P: 3.9291465
• Molar Refractivity: 95.7266 cm^3
• Polarizability: 37.760254 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds