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Molecule
Conduritol B Epoxide
CAS: 6090-95-5 · C6H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6090-95-5
- Molecular Formula
- C6H10O5
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
6090-95-5
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChI Key
ZHMWOVGZCINIHW-NKUXGYIMNA-N
InChI
InChI=1/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/s2
Names and Synonyms
- Conduritol B Epoxide Common Name
- myo-Inositol, 1,2-anhydro- Synonym
- Inositol, 1,2-anhydro-, myo- Synonym
- DL-myo-Inositol, 1,2-anhydro- Synonym
- 1,2-Anhydro-myo-inositol Synonym
- Conduritol B epoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| Canonical SMILES | OC1C(O)C(O)C2OC2C1O | CAS Common Chemistry |
| InChI | InChI=1/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHMWOVGZCINIHW-NKUXGYIMNA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Conduritol B epoxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.45 Ų | RDKit |
| 90.15 Ų | chempirical lib | |
| LogP | -2.789 | RDKit |
| Molar Refractivity | 32.68819999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.05282342 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
