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Molecule
8-O-Acetylharpagide
CAS: 6926-14-3 · C17H26O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6926-14-3
- Molecular Formula
- C17H26O11
- Molecular Mass
- 406.38 g/mol
Identifiers
CAS Registry Number
6926-14-3
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 Key
CAFTUQNGDROXEZ-XBDCZORHSA-N
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
Names and Synonyms
- 8-O-Acetylharpagide Systematic Name
- 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 Synonym
- Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, 7-acetate, β-D- Synonym
- 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)]- Synonym
- Harpagide, 8-acetate Synonym
- (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 Synonym
- 8-O-Acetylharpagide Synonym
- 8-Acetylharpagide Synonym
- Harpagide acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.38 g/mol | CAS Common Chemistry |
| 406.3840000000001 g/mol | RDKit | |
| 406.384 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 |
| -2.8934 | RDKit | |
| Molar Refractivity | 88.09980000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 406.1475116519999 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 |
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200 ppm
180
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| 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 = 406.38 g/mol. Edit any field — others recompute live.
