4-hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 304401
• Molecular Formular: C12H8O5
• Molecular Mass: 232.18892
• Monoisotopic Mass: 232.03717336
• SMILES: c12c(c(c3c(c1)occ3)O)c(=O)cc(o2)CO
• Canonical SMILES: OCc1cc(=O)c2c(o1)cc1c(c2O)cco1
• InChI: InChI=1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2
• InChIKey: JSTOHOJGIQJEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 4-hydroxy-7-(hydroxymethyl)furo[3,2-g]chromen-5-one
• Synonyms: Norkhellol

Database IDs

• CAS Number: 4439-68-3

CALCULATED PROPERTIES

• Acid pKa: 6.370531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2758349
• LogD (pH = 7.4): 0.30190048
• Log P: 1.3302014
• Molar Refractivity: 59.4729 cm^3
• Polarizability: 23.083122 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0