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Molecule
Scandoside, Methyl Ester
CAS: 27530-67-2 · C17H24O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27530-67-2
- Molecular Formula
- C17H24O11
- Molecular Mass
- 404.37 g/mol
Identifiers
CAS Registry Number
27530-67-2
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]2C(CO)=C[C@@H](O)[C@H]12
InChI Key
WSGPLSDARZNMCW-LPGRTNKPSA-N
InChI
InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1
Names and Synonyms
- Scandoside, Methyl Ester Systematic Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,5R,7aS)- Synonym
- Scandoside, methyl ester Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,5α,7aα)]- Synonym
- Feretoside Synonym
- 6β-Hydroxygeniposide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.3680000000001 g/mol | RDKit | |
| 404.368 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WSGPLSDARZNMCW-LPGRTNKPSA-N | CAS Common Chemistry |
| Name | Scandoside, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -3.2582999999999984 | RDKit |
| -3.2583 | RDKit | |
| Molar Refractivity | 87.97980000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7059 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 404.13186158799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 404.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O11.
