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Molecule
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
Identifiers
CAS Registry Number
6926-08-5
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 Key
XUWSHXDEJOOIND-YYDKPPGPSA-N
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
Names and Synonyms
- Harpagide Common Name
- 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 Synonym
- Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, β-D- Synonym
- Harpagide Synonym
- 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)]- Synonym
- (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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.35 g/mol | CAS Common Chemistry |
| 364.34700000000004 g/mol | RDKit | |
| 364.347 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 |
| 169.3 Ų | RDKit | |
| LogP | -3.464199999999998 | RDKit |
| -3.4642 | RDKit | |
| Molar Refractivity | 78.55260000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 364.13694696799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 364.35 g/mol. Edit any field — others recompute live.
