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

• ChemBase ID: 305939
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(c(c(c2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(c(cc1)O)O)O)C)O
• Canonical SMILES: Oc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C
• InChI: InChI=1S/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m0/s1
• InChIKey: KPCWWZLBHGSXPW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31076-39-8

CALCULATED PROPERTIES

• Acid pKa: 8.096188
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.328714
• LogD (pH = 7.4): 2.2493513
• Log P: 2.3298056
• Molar Refractivity: 79.6501 cm^3
• Polarizability: 30.363287 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 90.0