(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 107512
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1
• InChIKey: VSJCDPYIMBSOKN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: DIHYDROROBINETIN; Dihydrorobinetin

Database IDs

• CAS Number: 4382-33-6
• PubChem SID: 162094586
• PubChem CID: 6708707

CALCULATED PROPERTIES

• Acid pKa: 7.664483
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.1634403
• LogD (pH = 7.4): 0.97408235
• Log P: 1.1663842
• Molar Refractivity: 74.6089 cm^3
• Polarizability: 28.609684 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

DETAILS

MP Biomedicals - 05204030

MP Biomedicals Rare Chemical collection