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(-)-Gallocatechin
CAS: 3371-27-5 | C15H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3371-27-5
Molecular Formula:
C15H14O7
Molecular Mass:
306.27 g/mol
Names and Synonyms:
(-)-Gallocatechin
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2S,3R)-
Gallocatechol, (-)-
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2S-trans)-
(2S,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol
(-)-Gallocatechin
(-)-Gallocatechol
l-Gallocatechin
Identifiers:
SMILES:
Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChI:
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/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 | 306.27 g/mol | CAS Common Chemistry |
| 306.27000000000004 g/mol | RDKit | |
| 306.073952788 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMOCLSLCDHWDHP-DOMZBBRYSA-N | CAS Common Chemistry |
| Name | (-)-Gallocatechin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 130.61 Ų | RDKit |
| LogP | 1.2517 | RDKit |
| Molar Refractivity | 74.2878 | RDKit |
