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Molecule
Loganic Acid
CAS: 22255-40-9 · C16H24O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22255-40-9
- Molecular Formula
- C16H24O10
- Molecular Mass
- 376.36 g/mol
Identifiers
CAS Registry Number
22255-40-9
SMILES
C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
InChI Key
JNNGEAWILNVFFD-CDJYTOATSA-N
InChI
InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
Names and Synonyms
- Loganic Acid Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7R,7aS)- Synonym
- Loganic acid Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1α-(β-D-glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6α-hydroxy-7α-methyl- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, [1S-(1α,4aα,6α,7α,7aα)]- Synonym
- (1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid Synonym
- Loganin acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.36 g/mol | CAS Common Chemistry |
| 376.3580000000002 g/mol | RDKit | |
| 376.358 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Loganic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-N | CAS Common Chemistry |
| Name | Loganic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 166.14 Ų | RDKit |
| LogP | -2.239199999999998 | RDKit |
| -2.2392 | RDKit | |
| Molar Refractivity | 82.21180000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 376.1369469679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 376.36 g/mol. Edit any field — others recompute live.
