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Molecule
Secoxyloganin
CAS: 58822-47-2 · C17H24O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58822-47-2
- Molecular Formula
- C17H24O11
- Molecular Mass
- 404.37 g/mol
Identifiers
CAS Registry Number
58822-47-2
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 Key
MQLSOVRLZHTATK-PEYNGXJCSA-N
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
Names and Synonyms
- Secoxyloganin Common Name
- 2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3R,4S)- Synonym
- 2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [2S-(2α,3β,4β)]- Synonym
- (2S,3R,4S)-3-Ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid Synonym
- Secologanoside 11-methyl ester Synonym
- Secoxyloganin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.3680000000002 g/mol | RDKit | |
| 404.368 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 |
| 172.21 Ų | RDKit | |
| LogP | -1.8907999999999978 | RDKit |
| -1.8908 | RDKit | |
| Molar Refractivity | 89.25400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 404.1318615879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 404.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O11.
