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Molecule
Rosiridin
CAS: 100462-37-1 · C16H28O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100462-37-1
- Molecular Formula
- C16H28O7
- Molecular Mass
- 332.39 g/mol
Identifiers
CAS Registry Number
100462-37-1
SMILES
CC(C)=CC[C@H](O)/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
PBPYEEMQIFDGSQ-MOIFMYGASA-N
InChI
InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1
Names and Synonyms
- Rosiridin Common Name
- β-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadien-1-yl Synonym
- β-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadienyl Synonym
- (2E,4S)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl β-D-glucopyranoside Synonym
- Rosiridin Synonym
- Rosiridol 1-O-β-D-glucopyranoside Synonym
- (S)-Rosiridol 1-O-β-D-glucopyranoside Synonym
- 6′-O-Deacetylrosiridoside C Synonym
- (-)-Rosiridin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.39 g/mol | CAS Common Chemistry |
| 332.393 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rosiridin | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OCC=C(C)C(O)CC=C(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PBPYEEMQIFDGSQ-MOIFMYGASA-N | CAS Common Chemistry |
| Name | Rosiridin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.61000000000001 Ų | RDKit |
| 119.61 Ų | RDKit | |
| LogP | -0.5336000000000003 | RDKit |
| -0.5336 | RDKit | |
| Molar Refractivity | 83.53100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 332.183503236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
External Resources
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MW = 332.39 g/mol. Edit any field — others recompute live.
