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Molecule
Geniposidic Acid
CAS: 27741-01-1 · C16H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27741-01-1
- Molecular Formula
- C16H22O10
- Molecular Mass
- 374.34 g/mol
Identifiers
CAS Registry Number
27741-01-1
SMILES
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChI Key
ZJDOESGVOWAULF-OGJQONSISA-N
InChI
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Names and Synonyms
- Geniposidic Acid Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1α-(β-D-glucopyranosyloxy)-1,4aα,5,7aα-tetrahydro-7-(hydroxymethyl)- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, [1S-(1α,4aα,7aα)]- Synonym
- (1S,4aS,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid Synonym
- Geniposidic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.34 g/mol | CAS Common Chemistry |
| 374.3420000000001 g/mol | RDKit | |
| 374.342 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Geniposidic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJDOESGVOWAULF-OGJQONSISA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Geniposidic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 166.14000000000001 Ų | RDKit |
| 166.14 Ų | RDKit | |
| LogP | -2.317499999999999 | RDKit |
| -2.3175 | RDKit | |
| Molar Refractivity | 82.20980000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 374.12129690399996 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 |
|---|
200 ppm
180
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140
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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 = 374.34 g/mol. Edit any field — others recompute live.
