5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 106117
• Molecular Formular: C22H18O11
• Molecular Mass: 458.37172
• Monoisotopic Mass: 458.0849114
• SMILES: Oc1cc2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C(O2)c2cc(O)c(O)c(O)c2)c(O)c1
• Canonical SMILES: Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
• InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• Synonyms: (-)-GALLOCATECHIN GALLATE

Database IDs

• CAS Number: 4233-96-9
• PubChem SID: 162094228
• PubChem CID: 1287

CALCULATED PROPERTIES

• Acid pKa: 7.9929934
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 3.0747623
• LogD (pH = 7.4): 2.9740098
• Log P: 3.0761456
• Molar Refractivity: 111.7453 cm^3
• Polarizability: 42.63128 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DH9000000

Product Information

• Purity: 98%
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02199138

98% Purity by HPLC