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Cornuside
CAS: 131189-57-6 | C24H30O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131189-57-6
Molecular Formula:
C24H30O14
Molecular Mass:
542.49 g/mol
Names and Synonyms:
Cornuside
2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-
2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, [2S-(2α,3β,4β)]-
Cornuside
Cornuside I
Identifiers:
SMILES:
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCOC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3
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 | 542.49 g/mol | CAS Common Chemistry |
| 542.4900000000005 g/mol | RDKit | |
| 542.1635556399998 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMTKSCGLXONVGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cornuside | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 221.89999999999995 Ų | RDKit |
| LogP | -1.0016000000000007 | RDKit |
| Molar Refractivity | 123.33710000000002 | RDKit |
