chempirical

Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C7H12O4CAS 60456-21-5160.17 g/mol

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AcetalEsterEther

Properties

Molecular formula
C7H12O4
Molar mass
160.17 g/mol
Exact mass
160.0736 Da
logP
0.31Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
60456-21-5
SMILES
COC(=O)[C@@H]1COC(C)(C)O1
InChIKey
DOWWCCDWPKGNGX-YFKPBYRVSA-N
InChI
InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1

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Names and synonyms

10 names
  • 1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4S)-
  • 1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (S)-
  • 4(S)-Methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
  • Methyl (S)-glycerate acetonide
  • Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
  • (S)-2,2-Dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
  • 2,2-Dimethyl-(4S)-1,3-dioxolane-4-carboxylic acid methyl ester
  • Methyl α,β-isopropylidene-L-glycerate
  • Methyl (S)-2,2-dimethyl-1,3-dioxalane-4-carboxylate
  • Methyl isopropylidene-L-glycerate

Work with Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-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

2,3-O-Isopropylidene-D-glyceric acid methyl ester52373-72-5100 % similar Methyl (2R)-2-oxiranecarboxylate111058-32-361 % similar 4,5-Dimethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate37031-29-155 % similar 4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate37031-30-455 % similar Methyl isobutyrate547-63-743 % similar Methyl tetrahydro-2-furancarboxylate37443-42-843 % similar Methyl cyclohexanecarboxylate4630-82-442 % similar Methyl cyclopropanecarboxylate2868-37-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8 (±)-3-Methyladipic acid3058-01-3

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