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Molecule
Quebrachitol
CAS: 642-38-6 · C7H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 642-38-6
- Molecular Formula
- C7H14O6
- Molecular Mass
- 194.18 g/mol
Identifiers
CAS Registry Number
642-38-6
SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
DSCFFEYYQKSRSV-FIZWYUIZSA-N
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1
Names and Synonyms
- Quebrachitol Common Name
- L-Quebrachitol Synonym
- L-chiro-Inositol, 2-O-methyl- Synonym
- Inositol, 2-O-methyl-, L-chiro- Synonym
- Inositol, 2-O-methyl- Synonym
- 2-O-Methyl-L-chiro-inositol Synonym
- Quebrachitol Synonym
- Quebrachitol, (-)- Synonym
- L-(-)-2-O-Methylinositol Synonym
- Quebrachit Synonym
- (-)-Quebrachitol Synonym
- NSC 26254 Synonym
- Brahol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.18 g/mol | CAS Common Chemistry |
| 194.18300000000002 g/mol | RDKit | |
| 194.183 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.54 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quebrachitol | CAS Common Chemistry |
| Canonical SMILES | OC1C(O)C(O)C(OC)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DSCFFEYYQKSRSV-FIZWYUIZSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | (-)-Quebrachitol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| 110.38 Ų | RDKit | |
| LogP | -3.1805 | RDKit |
| Molar Refractivity | 40.83100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.079038168 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 = 194.18 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O6.
