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

• ChemBase ID: 227849
• Molecular Formular: C29H20O6
• Molecular Mass: 464.4655
• Monoisotopic Mass: 464.12598836
• SMILES: c12c(c3C(c4c5c(ccc4)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc2c1cccc2
• InChI: InChI=1S/C29H20O6/c1-33-18-11-9-17(10-12-18)22-15-34-29-26-21(20-8-4-6-16-5-2-3-7-19(16)20)13-25(31)35-24(26)14-23(30)27(29)28(22)32/h2-12,14-15,21,30H,13H2,1H3
• InChIKey: LMBALRLGSQCFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283759
• PubChem CID: 71754968

CALCULATED PROPERTIES

• Acid pKa: 8.056337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8483605
• LogD (pH = 7.4): 5.7637687
• Log P: 5.849555
• Molar Refractivity: 129.6754 cm^3
• Polarizability: 51.021618 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds