chempirical

Methyl (R)-(-)-mandelate

C9H10O3CAS 20698-91-3166.18 g/mol

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OOHO
AlcoholEster

Properties

Molecular formula
C9H10O3
Molar mass
166.18 g/mol
Exact mass
166.0630 Da
logP
0.89Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
20698-91-3
SMILES
COC(=O)[C@@H](C1=CC=CC=C1)O
InChIKey
ITATYELQCJRCCK-MRVPVSSYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1

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Names and synonyms

1 names
  • (R)-(-)-Methyl mandelate

Work with Methyl (R)-(-)-mandelate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(±)-Methyl mandelate4358-87-6Stereo not defined Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-5Enantiomer

Similar compounds

Methyl α-phenylbenzeneacetate3469-00-965 % similar (-)-Ethyl mandelate10606-72-163 % similar L-(+)-Mandelic acid ethyl ester13704-09-163 % similar (±)-Ethyl mandelate4358-88-763 % similar (±)-Ethyl mandelate774-40-363 % similar Phenylacetylcarbinol1798-60-359 % similar Methyl 2-phenylacetoacetate16648-44-556 % similar Methyl formylphenylacetate5894-79-156 % similar

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

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

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