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(+)-Catechin Hydrate
CAS: 88191-48-4 | C15H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88191-48-4
Molecular Formula:
C15H16O7
Molecular Mass:
308.29 g/mol
Names and Synonyms:
(+)-Catechin Hydrate
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, hydrate (1:1), (2R,3S)-
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R-trans)-
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R,3S)-
(+)-Catechin hydrate
(+)-Catechin monohydrate
TCI-C 0958
Identifiers:
SMILES:
O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI:
InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./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 | 308.29 g/mol | CAS Common Chemistry |
| 308.28600000000006 g/mol | RDKit | |
| 308.089602852 g/mol | RDKit | |
| Canonical SMILES | O.OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFUMQWOJBVNKLR-NQQJLSKUSA-N | CAS Common Chemistry |
| Name | (+)-Catechin hydrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.88000000000002 Ų | RDKit |
| LogP | 0.7213999999999989 | RDKit |
| Molar Refractivity | 76.23680000000002 | RDKit |
