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(-)-Gallocatechin Gallate
CAS: 4233-96-9 | C22H18O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4233-96-9
Molecular Formula:
C22H18O11
Molecular Mass:
458.38 g/mol
Names and Synonyms:
(-)-Gallocatechin Gallate
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Gallocatechol, 3-gallate, (-)-
Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2S-trans)-
Gallic acid, ester with gallocatechol, (-)
(-)-Gallocatechin gallate
(-)-Gallocatechol gallate
(-)-Gallocatechin 3-O-gallate
NVP-XAA 225
(-)-Gallocatechin 3-gallate
L-GCG
Identifiers:
SMILES:
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
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/t18-,21+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.38 g/mol | CAS Common Chemistry |
| 458.37500000000017 g/mol | RDKit | |
| 458.0849113959999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 | CAS Common Chemistry |
| 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/t18-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N | CAS Common Chemistry |
| Name | (-)-Gallocatechin gallate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 197.36999999999998 Ų | RDKit |
| LogP | 2.233199999999999 | RDKit |
| Molar Refractivity | 108.92089999999999 | RDKit |
