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Molecule
Catalpol
CAS: 2415-24-9 · C15H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2415-24-9
- Molecular Formula
- C15H22O10
- Molecular Mass
- 362.33 g/mol
Identifiers
CAS Registry Number
2415-24-9
SMILES
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
LHDWRKICQLTVDL-PZYDOOQISA-N
InChI
InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
Names and Synonyms
- Catalpol Synonym
- β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl Synonym
- Catalpol Synonym
- β-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aα,1bβ,2β,5aβ,6β,6aα)]- Synonym
- (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside Synonym
- Catalpinoside Synonym
- De(p-hydroxybenzoyl)catalposide Synonym
- Catapol Synonym
- Aucubin 7,8-epoxide Synonym
- 7,8-Epoxyaucubin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.33 g/mol | CAS Common Chemistry |
| 362.331 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Catalpol | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHDWRKICQLTVDL-PZYDOOQISA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | Catalpol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.6 Ų | RDKit |
| 158.3 Ų | chempirical lib | |
| LogP | -3.590299999999998 | RDKit |
| -3.5903 | RDKit | |
| Molar Refractivity | 76.54180000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 362.1212969039999 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.
External Resources
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MW = 362.33 g/mol. Edit any field — others recompute live.
