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Molecule
Gallocatechol
CAS: 970-73-0 · C15H14O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 970-73-0
- Molecular Formula
- C15H14O7
- Molecular Mass
- 306.27 g/mol
Identifiers
CAS Registry Number
970-73-0
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChI Key
XMOCLSLCDHWDHP-SWLSCSKDSA-N
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+/m0/s1
Names and Synonyms
- Gallocatechol Common Name
- 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)- Synonym
- Gallocatechol Synonym
- 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans)- Synonym
- Gallocatechol, d- Synonym
- (2R,3S)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol Synonym
- (+)-Gallocatechin Synonym
- (+)-Gallocatechol Synonym
- d-Gallocatechin Synonym
- Gallocatechin Synonym
- NSC 674038 Synonym
- (2R,3S)-(+)-Gallocatechin Synonym
- Sunphenon EGC-OP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.27 g/mol | CAS Common Chemistry |
| 306.27000000000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gallocatechol | CAS Common Chemistry |
| 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+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N | CAS Common Chemistry |
| Melting Point | 218 °C @ Solvent: Water | 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 |
| 1.19 | chempirical lib | |
| Molar Refractivity | 74.2878 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 306.073952788 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.
External Resources
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MW = 306.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O7.
