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Rosiridin
CAS: 100462-37-1 | C16H28O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100462-37-1
Molecular Formula:
C16H28O7
Molecular Mass:
332.39 g/mol
Names and Synonyms:
Rosiridin
β-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadien-1-yl
β-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadienyl
(2E,4S)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl β-D-glucopyranoside
Rosiridin
Rosiridol 1-O-β-D-glucopyranoside
(S)-Rosiridol 1-O-β-D-glucopyranoside
6′-O-Deacetylrosiridoside C
(-)-Rosiridin
Identifiers:
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:
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
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 | 332.39 g/mol | CAS Common Chemistry |
| 332.393 g/mol | RDKit | |
| 332.183503236 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 |
| LogP | -0.5336000000000003 | RDKit |
| Molar Refractivity | 83.53100000000003 | RDKit |
