(2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305898
• Molecular Formular: C16H14O8
• Molecular Mass: 334.27756
• Monoisotopic Mass: 334.06886741
• SMILES: c1(c(c(c2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(c(c(c1)O)O)O)O)C)O
• Canonical SMILES: O[C@@H]1[C@H](Oc2c(C1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1
• InChIKey: NZRLODDQFPZTPM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Cedrin

Database IDs

• CAS Number: 75513-81-4

CALCULATED PROPERTIES

• Acid pKa: 8.0509205
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.0250287
• LogD (pH = 7.4): 1.9364985
• Log P: 2.0262403
• Molar Refractivity: 81.631 cm^3
• Polarizability: 31.030388 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder