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Molecule
(+)-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
Identifiers
CAS Registry Number
88191-48-4
SMILES
O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI Key
OFUMQWOJBVNKLR-NQQJLSKUSA-N
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
Names and Synonyms
- (+)-Catechin Hydrate Common Name
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, hydrate (1:1), (2R,3S)- Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R-trans)- Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R,3S)- Synonym
- (+)-Catechin hydrate Synonym
- (+)-Catechin monohydrate Synonym
- TCI-C 0958 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.29 g/mol | CAS Common Chemistry |
| 308.28600000000006 g/mol | RDKit | |
| 308.286 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 |
| 141.88 Ų | RDKit | |
| LogP | 0.7213999999999989 | RDKit |
| 0.7214 | RDKit | |
| Molar Refractivity | 76.23680000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 308.089602852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 308.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O7.
