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

• ChemBase ID: 106118
• Molecular Formular: C22H18O10
• Molecular Mass: 442.37232
• Monoisotopic Mass: 442.08999678
• SMILES: Oc1cc2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C(O2)c2ccc(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)c1ccc(c(c1)O)O
• InChI: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2
• InChIKey: LSHVYAFMTMFKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: epicatechin gallate
• Synonyms: (-)-EPICATECHIN GALLATE; (-)-CATECHIN GALLATE

Database IDs

• CAS Number: 130405-40-2; 1257-08-5
• PubChem SID: 162087294
• PubChem CID: 367141

CALCULATED PROPERTIES

• Acid pKa: 8.03228
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 3.3784473
• LogD (pH = 7.4): 3.2868483
• Log P: 3.379711
• Molar Refractivity: 109.7644 cm^3
• Polarizability: 41.964565 Å^3
• Polar Surface Area: 177.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: DH9030000

Product Information

• Purity: >98%; 98%

DETAILS

MP Biomedicals - 02199163

From green tea.
98% by HPLC.

MP Biomedicals - 02199139

Purity: 98% by HPLC