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Harpagide
CAS: 6926-08-5 | C15H24O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6926-08-5
Molecular Formula:
C15H24O10
Molecular Mass:
364.35 g/mol
Names and Synonyms:
Harpagide
β-D-Glucopyranoside, (1S,4aS,5R,7S,7aR)-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl
Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, β-D-
Harpagide
β-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1α,4aα,5α,7α,7aα)]-
(1S,4aS,5R,7S,7aR)-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl β-D-glucopyranoside
Identifiers:
SMILES:
C[C@]1(O)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/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/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 | 364.35 g/mol | CAS Common Chemistry |
| 364.34700000000004 g/mol | RDKit | |
| 364.13694696799996 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUWSHXDEJOOIND-YYDKPPGPSA-N | CAS Common Chemistry |
| Name | Harpagide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.29999999999998 Ų | RDKit |
| LogP | -3.464199999999998 | RDKit |
| Molar Refractivity | 78.55260000000003 | RDKit |
