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Secoxyloganin
CAS: 58822-47-2 | C17H24O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58822-47-2
Molecular Formula:
C17H24O11
Molecular Mass:
404.37 g/mol
Names and Synonyms:
Secoxyloganin
2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3R,4S)-
2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [2S-(2α,3β,4β)]-
(2S,3R,4S)-3-Ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid
Secologanoside 11-methyl ester
Secoxyloganin
Identifiers:
SMILES:
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O
InChI:
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
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 | 404.37 g/mol | CAS Common Chemistry |
| 404.3680000000002 g/mol | RDKit | |
| 404.1318615879999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQLSOVRLZHTATK-PEYNGXJCSA-N | CAS Common Chemistry |
| Name | Secoxyloganin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 172.20999999999998 Ų | RDKit |
| LogP | -1.8907999999999978 | RDKit |
| Molar Refractivity | 89.25400000000002 | RDKit |
