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Molecule
Gardenoside
CAS: 24512-62-7 · C17H24O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24512-62-7
- Molecular Formula
- C17H24O11
- Molecular Mass
- 404.37 g/mol
Identifiers
CAS Registry Number
24512-62-7
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]2(O)CO
InChI Key
XJMPAUZQVRGFRE-AYDWLWLASA-N
InChI
InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1
Names and Synonyms
- Gardenoside Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)- Synonym
- Gardenoside Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7α,7aα)]- Synonym
- NSC 325664 Synonym
- Hydroxyisoindoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.3680000000001 g/mol | RDKit | |
| 404.368 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJMPAUZQVRGFRE-AYDWLWLASA-N | CAS Common Chemistry |
| Name | Gardenoside | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -3.258299999999998 | RDKit |
| -3.2583 | RDKit | |
| Molar Refractivity | 87.97980000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7059 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 404.13186158799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 404.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O11.
