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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
Names and Synonyms:
Catalpol
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
Catalpol
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)]-
(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
Catalpinoside
De(p-hydroxybenzoyl)catalposide
Catapol
Aucubin 7,8-epoxide
7,8-Epoxyaucubin
Identifiers:
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:
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
Key Properties
Melting Point
207 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.33 g/mol | CAS Common Chemistry |
| 362.331 g/mol | RDKit | |
| 362.1212969039999 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 |
| LogP | -3.590299999999998 | RDKit |
| Molar Refractivity | 76.54180000000002 | RDKit |
