1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 183153
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c12C(OC(=O)Cc1cc(c(c2)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1OC(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C19H20O6/c1-21-14-6-5-11(7-15(14)22-2)19-13-10-17(24-4)16(23-3)8-12(13)9-18(20)25-19/h5-8,10,19H,9H2,1-4H3
• InChIKey: RXYFEOVYJHRDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydro-2-benzopyran-3-one

Database IDs

• PubChem SID: 164239063
• PubChem CID: 2858985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6616707
• LogD (pH = 7.4): 2.6616707
• Log P: 2.6616707
• Molar Refractivity: 90.8249 cm^3
• Polarizability: 35.566345 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds