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Scandoside, Methyl Ester
CAS: 27530-67-2 | C17H24O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27530-67-2
Molecular Formula:
C17H24O11
Molecular Mass:
404.37 g/mol
Names and Synonyms:
Scandoside, Methyl Ester
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)-
Scandoside, methyl ester
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)]-
Feretoside
6β-Hydroxygeniposide
Identifiers:
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:
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
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 |
| 404.3680000000001 g/mol | RDKit | |
| 404.13186158799994 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 |
| Molar Refractivity | 87.97980000000001 | RDKit |
