4-(3-hydroxy-4-methoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase ID: 221923
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C20H14O6/c1-25-15-7-6-10(8-14(15)21)13-9-16(22)26-20-17(13)18(23)11-4-2-3-5-12(11)19(20)24/h2-8,13,21H,9H2,1H3
• InChIKey: ZWCRKZJIBATFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-4-methoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC Traditional name: 4-(3-hydroxy-4-methoxyphenyl)-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

Database IDs

• PubChem SID: 164277833
• PubChem CID: 42648926

CALCULATED PROPERTIES

• Acid pKa: 9.874902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0338466
• LogD (pH = 7.4): 2.0324218
• Log P: 2.0338647
• Molar Refractivity: 92.9706 cm^3
• Polarizability: 35.142117 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds