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Molecule
Gastrodin
CAS: 62499-27-8 · C13H18O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62499-27-8
- Molecular Formula
- C13H18O7
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
62499-27-8
SMILES
OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
PUQSUZTXKPLAPR-UJPOAAIJSA-N
InChI
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Names and Synonyms
- Gastrodin Synonym
- β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl Synonym
- 4-(Hydroxymethyl)phenyl β-D-glucopyranoside Synonym
- Gastrodin Synonym
- 4-(β-D-Glucopyranosyloxy)benzyl alcohol Synonym
- 4-Hydroxybenzyl alcohol 4-O-β-D-glucopyranoside Synonym
- 4-(β-D-Glucopyranosyl)-benzylalcohol Synonym
- Gastrodine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.28000000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gastrodin | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUQSUZTXKPLAPR-UJPOAAIJSA-N | CAS Common Chemistry |
| Melting Point | 114-118 °C | CAS Common Chemistry |
| Name | Gastrodin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.61000000000001 Ų | RDKit |
| 119.61 Ų | RDKit | |
| LogP | -1.6424000000000003 | RDKit |
| -1.6424 | RDKit | |
| Molar Refractivity | 66.76000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 286.105252916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O7.
