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Molecule
(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl (2R,5R)-5-Hydroxy-1,3-Oxathiolane-2-Carboxylate
CAS: 147126-62-3 · C14H24O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147126-62-3
- Molecular Formula
- C14H24O4S
- Molecular Mass
- 288.41 g/mol
Identifiers
CAS Registry Number
147126-62-3
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@@H](O)CS1
InChI Key
KXKDZLRTIFHOHW-CYRBOEJBSA-N
InChI
InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3/t9-,10+,11-,12-,14-/m1/s1
Names and Synonyms
- (1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl (2R,5R)-5-Hydroxy-1,3-Oxathiolane-2-Carboxylate Systematic Name
- 1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5R)- Synonym
- 1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2R*,5R*),2β,5α]]- Synonym
- (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate Synonym
- (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate Synonym
- (2R,5R)-((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl) 5-hydroxy-1,3-oxathiolane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.41 g/mol | CAS Common Chemistry |
| 288.409 g/mol | RDKit | |
| 288.402 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC(C)CCC1C(C)C)C2OC(O)CS2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3/t9-,10+,11-,12-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXKDZLRTIFHOHW-CYRBOEJBSA-N | CAS Common Chemistry |
| Name | (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.3983 | RDKit |
| Molar Refractivity | 74.56080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 288.139530248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 288.41 g/mol. Edit any field — others recompute live.
