(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 58402
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: c1(cc(O)c2c(c1)OC([C@H](C2=O)O)c1cc(c(cc1)O)O)O
• Canonical SMILES: Oc1cc2OC(c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O
• InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1
• InChIKey: CXQWRCVTCMQVQX-MLCCFXAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: (3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one

Database IDs

• CAS Number: 480-18-2
• MDL Number: MFCD15146487
• PubChem SID: 162063165
• PubChem CID: 12309272

CALCULATED PROPERTIES

• Acid pKa: 7.797971
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.8142184
• LogD (pH = 7.4): 1.6695796
• Log P: 1.8163843
• Molar Refractivity: 74.6089 cm^3
• Polarizability: 28.610525 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false