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

• ChemBase ID: 227784
• Molecular Formular: C30H28O8
• Molecular Mass: 516.53852
• Monoisotopic Mass: 516.17841786
• SMILES: c12c(c3C(c4cc(c(OCC(C)C)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C30H28O8/c1-16(2)14-36-23-10-7-18(11-24(23)35-4)20-12-26(32)38-25-13-22(31)28-29(33)21(15-37-30(28)27(20)25)17-5-8-19(34-3)9-6-17/h5-11,13,15-16,20,31H,12,14H2,1-4H3
• InChIKey: ICHRHVSPYKSFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283694
• PubChem CID: 71754904

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.7878447
• LogD (pH = 7.4): 5.7032557
• Log P: 5.789039
• Molar Refractivity: 139.8958 cm^3
• Polarizability: 54.098785 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds