5-hydroxy-10-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227500
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)O)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)O
• InChI: InChI=1S/C25H18O7/c1-30-16-8-4-14(5-9-16)18-12-31-25-22-17(13-2-6-15(26)7-3-13)10-21(28)32-20(22)11-19(27)23(25)24(18)29/h2-9,11-12,17,26-27H,10H2,1H3
• InChIKey: BVNIHWLSCIATLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283410
• PubChem CID: 71754631

CALCULATED PROPERTIES

• Acid pKa: 8.040881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.555275
• LogD (pH = 7.4): 4.4672885
• Log P: 4.5565133
• Molar Refractivity: 115.2061 cm^3
• Polarizability: 44.146564 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds