2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester

C₁₄H₂₅BO₂CAS 84110-34-9236.16 g/mol

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Properties

Molecular formula: C₁₄H₂₅BO₂
Molar mass: 236.16 g/mol
Exact mass: 236.1948 Da
logP: 3.37Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

84110-34-9

SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC(C)C

InChIKey

QGWQMLAZUPRXGK-FMSGJZPZSA-N

InChI

InChI=1S/C14H25BO2/c1-9(2)8-15-16-12-7-10-6-11(13(10,3)4)14(12,5)17-15/h9-12H,6-8H2,1-5H3/t10-,11-,12+,14-/m0/s1

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Names and synonyms

1 names

(3aS,4S,6S,7aR)-3a,5,5-Trimethyl-2-(2-methylpropyl)hexahydro-2H-4,6-methano-1,3,2-benzodioxaborole

Work with 2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester

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

α-Pinene oxide1686-14-250 % similar Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride (1:1), (2R)-147208-69-347 % similar 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)179324-87-946 % similar Phenylalanin-isobutylboronsaure-ester205393-21-139 % similar

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

Elsewhere

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