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8-O-Acetylharpagide
CAS: 6926-14-3 | C17H26O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6926-14-3
Molecular Formula:
C17H26O11
Molecular Mass:
406.38 g/mol
Names and Synonyms:
8-O-Acetylharpagide
β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl
Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, 7-acetate, β-D-
β-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1α,4aα,5α,7α,7aα)]-
Harpagide, 8-acetate
(1S,4aS,5R,7S,7aS)-7-(Acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl β-D-glucopyranoside
8-O-Acetylharpagide
8-Acetylharpagide
Harpagide acetate
Identifiers:
SMILES:
CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChI:
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
Key Properties
Melting Point
225-228 °C
CAS Common Chemistry
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 | 406.38 g/mol | CAS Common Chemistry |
| 406.3840000000001 g/mol | RDKit | |
| 406.1475116519999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAFTUQNGDROXEZ-XBDCZORHSA-N | CAS Common Chemistry |
| Melting Point | 225-228 °C | CAS Common Chemistry |
| Name | 8-O-Acetylharpagide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -2.893399999999997 | RDKit |
| Molar Refractivity | 88.09980000000002 | RDKit |
