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Molecule
Aucubin
CAS: 479-98-1 · C15H22O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479-98-1
- Molecular Formula
- C15H22O9
- Molecular Mass
- 346.33 g/mol
Identifiers
CAS Registry Number
479-98-1
SMILES
OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChI Key
RJWJHRPNHPHBRN-FKVJWERZSA-N
InChI
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
Names and Synonyms
- Aucubin Synonym
- β-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl Synonym
- Aucubin Synonym
- β-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl, [1S-(1α,4aα,5α,7aα)]- Synonym
- (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl β-D-glucopyranoside Synonym
- Aucuboside Synonym
- Rhimantin Synonym
- Aucubine Synonym
- Aucubosid Synonym
- Acubin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.33 g/mol | CAS Common Chemistry |
| 346.332 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aucubin | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJWJHRPNHPHBRN-FKVJWERZSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Aucubin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.07 Ų | RDKit |
| LogP | -2.801499999999999 | RDKit |
| -2.8015 | RDKit | |
| Molar Refractivity | 77.02080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 346.12638228399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 346.33 g/mol. Edit any field — others recompute live.
