2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate

• ChemBase ID: 192256
• Molecular Formular: C23H22O10
• Molecular Mass: 458.41478
• Monoisotopic Mass: 458.1212969
• SMILES: c12c(=O)c(c(oc2cc(c(c1OC)OC(=O)C)OC)c1cc(OC(=O)C)c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC(=O)C)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC(=O)C
• InChI: InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3
• InChIKey: FWZKNPRCZCUJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate
• IUPAC Traditional name: 2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxochromen-6-yl acetate

Database IDs

• PubChem SID: 164248166
• PubChem CID: 1269246

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.5748963
• LogD (pH = 7.4): 1.5748963
• Log P: 1.5748963
• Molar Refractivity: 115.3442 cm^3
• Polarizability: 44.35178 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds