10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227892
• Molecular Formular: C27H20O8
• Molecular Mass: 472.4429
• Monoisotopic Mass: 472.1158176
• SMILES: c12c(c3C(c4cc5c(OCCO5)cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H20O8/c1-31-16-5-2-14(3-6-16)18-13-34-27-24-17(15-4-7-20-21(10-15)33-9-8-32-20)11-23(29)35-22(24)12-19(28)25(27)26(18)30/h2-7,10,12-13,17,28H,8-9,11H2,1H3
• InChIKey: LBLVPNZBQHJRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283802
• PubChem CID: 71755011

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.3720164
• LogD (pH = 7.4): 4.2874274
• Log P: 4.373211
• Molar Refractivity: 124.1826 cm^3
• Polarizability: 47.86919 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds