9-hydroxy-4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 217603
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c12c(c(c3c(c1OC)cco3)O)oc(cc2=O)C
• Canonical SMILES: COc1c2c(=O)cc(oc2c(c2c1cco2)O)C
• InChI: InChI=1S/C13H10O5/c1-6-5-8(14)9-11(16-2)7-3-4-17-12(7)10(15)13(9)18-6/h3-5,15H,1-2H3
• InChIKey: NCVZWWIIWBIDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 9-hydroxy-4-methoxy-7-methylfuro[3,2-g]chromen-5-one

Database IDs

• PubChem SID: 164273513
• PubChem CID: 12988082

CALCULATED PROPERTIES

• Acid pKa: 7.4893236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.565055
• LogD (pH = 7.4): 1.3142068
• Log P: 1.5694401
• Molar Refractivity: 64.3924 cm^3
• Polarizability: 24.979357 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds