5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227637
• Molecular Formular: C27H20O9
• Molecular Mass: 488.4423
• Monoisotopic Mass: 488.11073222
• SMILES: c12c(c3C(c4cc5c(c(c4)OC)OCO5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C27H20O9/c1-31-15-5-3-13(4-6-15)17-11-33-27-23-16(14-7-20(32-2)26-21(8-14)34-12-35-26)9-22(29)36-19(23)10-18(28)24(27)25(17)30/h3-8,10-11,16,28H,9,12H2,1-2H3
• InChIKey: QCBIFBDKHRVSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283547
• PubChem CID: 71754761

CALCULATED PROPERTIES

• Acid pKa: 8.056353
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.324446
• LogD (pH = 7.4): 4.2398567
• Log P: 4.3256407
• Molar Refractivity: 125.4553 cm^3
• Polarizability: 48.575634 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds