(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 109147
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: O[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)c(O)c1
• Canonical SMILES: Oc1ccc2c(c1)O[C@@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1
• InChIKey: FNUPUYFWZXZMIE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: fustin
• Synonyms: DIHYDROFISETIN

Database IDs

• CAS Number: 20725-03-5
• PubChem SID: 162094748
• PubChem CID: 439493

CALCULATED PROPERTIES

• Acid pKa: 7.6825104
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4671257
• LogD (pH = 7.4): 1.2869353
• Log P: 1.4699496
• Molar Refractivity: 72.628 cm^3
• Polarizability: 27.949265 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210015

MP Biomedicals Rare Chemical collection