(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate

C₁₄H₂₄O₄SCAS 147126-62-3288.40 g/mol

Open in Covalent MOL file

Alcohol Ester Ether Sulfide

Properties

Molecular formula: C₁₄H₂₄O₄S
Molar mass: 288.40 g/mol
Exact mass: 288.1395 Da
logP: 2.40Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3
Stereocentres: S, R, R, R, Rin SMILES atom order

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H318 Causes serious eye damage50% of notifiers
H332 Harmful if inhaled50% of notifiers
H411 Toxic to aquatic life with long lasting effects50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, P501

Identifiers

CAS 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

InChIKey

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

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Names and synonyms

4 names

1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5R)-
1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2R*,5R*),2β,5α]]-
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate
(2R,5R)-((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl) 5-hydroxy-1,3-oxathiolane-2-carboxylate

Work with (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-363 % similar Menthyl lactate17162-29-762 % similar l-Menthyl D-lactate59259-38-062 % similar L-Menthyl L-lactate61597-98-662 % similar (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate147027-10-954 % similar 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2S*,5R*),2β,5β]]-147126-73-654 % similar (-)-Menthyl chloroformate14602-86-952 % similar (+)-Menthyl chloroformate7635-54-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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