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Molecule
(-)-Catechin Gallate
CAS: 130405-40-2 · C22H18O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130405-40-2
- Molecular Formula
- C22H18O10
- Molecular Mass
- 442.38 g/mol
Identifiers
CAS Registry Number
130405-40-2
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChI Key
LSHVYAFMTMFKBA-CTNGQTDRSA-N
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/t19-,21+/m1/s1
Names and Synonyms
- (-)-Catechin Gallate Common Name
- Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester Synonym
- Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)- Synonym
- (-)-Catechin gallate Synonym
- (-)-Catechin 3-gallate Synonym
- (-)-Catechin 3-O-gallate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.38 g/mol | CAS Common Chemistry |
| 442.37600000000015 g/mol | RDKit | |
| 442.376 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 | CAS Common Chemistry |
| 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/t19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSHVYAFMTMFKBA-CTNGQTDRSA-N | CAS Common Chemistry |
| Melting Point | 248-251 °C (decomp) | CAS Common Chemistry |
| Name | (-)-Catechin gallate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 177.14 Ų | RDKit |
| LogP | 2.5276000000000005 | RDKit |
| 2.5276 | RDKit | |
| Molar Refractivity | 107.25609999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 442.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 442.38 g/mol. Edit any field — others recompute live.
