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Molecule
(-)-Gallocatechin Gallate
CAS: 4233-96-9 · C22H18O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4233-96-9
- Molecular Formula
- C22H18O11
- Molecular Mass
- 458.38 g/mol
Identifiers
CAS Registry Number
4233-96-9
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 Key
WMBWREPUVVBILR-NQIIRXRSSA-N
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
Names and Synonyms
- (-)-Gallocatechin Gallate Common Name
- 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 Synonym
- Gallocatechol, 3-gallate, (-)- Synonym
- 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)- Synonym
- Gallic acid, ester with gallocatechol, (-) Synonym
- (-)-Gallocatechin gallate Synonym
- (-)-Gallocatechol gallate Synonym
- (-)-Gallocatechin 3-O-gallate Synonym
- NVP-XAA 225 Synonym
- (-)-Gallocatechin 3-gallate Synonym
- L-GCG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.38 g/mol | CAS Common Chemistry |
| 458.37500000000017 g/mol | RDKit | |
| 458.375 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 |
| 197.37 Ų | RDKit | |
| LogP | 2.233199999999999 | RDKit |
| 2.2332 | RDKit | |
| Molar Refractivity | 108.92089999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 458.0849113959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 458.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H18O11.
