5-hydroxy-10-(6-methoxy-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227917
• Molecular Formular: C29H20O9
• Molecular Mass: 512.4637
• Monoisotopic Mass: 512.11073222
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)ccc(c5)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1coc2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C29H20O9/c1-34-15-5-3-14(4-6-15)19-12-37-29-25-17(10-24(31)38-23(25)11-21(30)26(29)28(19)33)20-13-36-22-8-7-16(35-2)9-18(22)27(20)32/h3-9,11-13,17,30H,10H2,1-2H3
• InChIKey: GLZKITASFGBKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-(6-methoxy-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-10-(6-methoxy-4-oxochromen-3-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283827
• PubChem CID: 71755036

CALCULATED PROPERTIES

• Acid pKa: 8.05619
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.2795763
• LogD (pH = 7.4): 4.194958
• Log P: 4.2807713
• Molar Refractivity: 134.2344 cm^3
• Polarizability: 51.378807 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds