methyl 4-[5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate

• ChemBase ID: 227554
• Molecular Formular: C28H22O8
• Molecular Mass: 486.46948
• Monoisotopic Mass: 486.13146766
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(C(=O)OC)cc3)cc2OC)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(OC)cc1c2C(CC(=O)O1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C28H22O8/c1-32-18-10-8-16(9-11-18)20-14-35-27-24-19(15-4-6-17(7-5-15)28(31)34-3)12-23(29)36-22(24)13-21(33-2)25(27)26(20)30/h4-11,13-14,19H,12H2,1-3H3
• InChIKey: NABGMXLKHCTHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate

Database IDs

• PubChem SID: 164283464
• PubChem CID: 71754683

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3594494
• LogD (pH = 7.4): 4.3594494
• Log P: 4.3594494
• Molar Refractivity: 129.7328 cm^3
• Polarizability: 49.88247 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds