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Molecule
Loganin
CAS: 18524-94-2 · C17H26O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18524-94-2
- Molecular Formula
- C17H26O10
- Molecular Mass
- 390.39 g/mol
Identifiers
CAS Registry Number
18524-94-2
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](C)[C@@H](O)C[C@H]12
InChI Key
AMBQHHVBBHTQBF-UOUCRYGSSA-N
InChI
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
Names and Synonyms
- Loganin Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)- Synonym
- Loganin Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, [1S-(1α,4aα,6α,7α,7aα)]- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester Synonym
- (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6α-hydroxy-7α-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester Synonym
- 7-Hydroxy-6-desoxyverbenalin Synonym
- Loganoside Synonym
- (-)-Loganin Synonym
- NSC 606403 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.39 g/mol | CAS Common Chemistry |
| 390.3850000000001 g/mol | RDKit | |
| 390.385 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Loganin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMBQHHVBBHTQBF-UOUCRYGSSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | (-)-Loganin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.14000000000001 Ų | RDKit |
| 155.14 Ų | RDKit | |
| LogP | -2.1507999999999976 | RDKit |
| -2.1508 | RDKit | |
| Molar Refractivity | 86.59200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 390.15259703199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 390.39 g/mol. Edit any field — others recompute live.
