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Scyllo-Inositol
CAS: 488-59-5 | C6H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-59-5
Molecular Formula:
C6H12O6
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Scyllo-Inositol
scyllo-Inositol
Inositol, scyllo-
Scyllitol
Cocositol
Quercinitol
scyllo-Cyclohexanehexol
AZD 103
ELND 005
AZD103
AZD-103
Identifiers:
SMILES:
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
Key Properties
Melting Point
353 °C (decomp)
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 | 180.16 g/mol | CAS Common Chemistry |
| 180.156 g/mol | RDKit | |
| 180.063388104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scyllo-Inositol | CAS Common Chemistry |
| Canonical SMILES | OC1C(O)C(O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- | CAS Common Chemistry |
| InChI Key | InChIKey=CDAISMWEOUEBRE-CDRYSYESNA-N | CAS Common Chemistry |
| Melting Point | 353 °C (decomp) | CAS Common Chemistry |
| Name | scyllo-Inositol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| LogP | -3.8346000000000005 | RDKit |
| Molar Refractivity | 36.040800000000004 | RDKit |
