(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305449
• Molecular Formular: C21H22O10
• Molecular Mass: 434.39338
• Monoisotopic Mass: 434.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1
• InChIKey: VQUPQWGKORWZII-WDPYGAQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: engeletin
• Synonyms: Engelitin; Engeletin

Database IDs

• CAS Number: 572-31-6

CALCULATED PROPERTIES

• Acid pKa: 7.748154
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.3935957
• LogD (pH = 7.4): 1.2340219
• Log P: 1.3960239
• Molar Refractivity: 103.4976 cm^3
• Polarizability: 41.02796 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder