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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
Names and Synonyms:
Quebrachitol
L-chiro-Inositol, 2-O-methyl-
Inositol, 2-O-methyl-, L-chiro-
Inositol, 2-O-methyl-
2-O-Methyl-L-chiro-inositol
L-Quebrachitol
Quebrachitol
Quebrachitol, (-)-
L-(-)-2-O-Methylinositol
Quebrachit
(-)-Quebrachitol
NSC 26254
Brahol
Identifiers:
SMILES:
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
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
Key Properties
Melting Point
192-193 °C
CAS Common Chemistry
Density
1.54 g/cm³
CAS Common Chemistry
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 | 194.18 g/mol | CAS Common Chemistry |
| 194.18300000000002 g/mol | RDKit | |
| 194.079038168 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 |
| 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 |
| LogP | -3.1805 | RDKit |
| Molar Refractivity | 40.83100000000001 | RDKit |
