2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester
Properties
- Molecular formula
- C14H25BO2
- Molar mass
- 236.16 g/mol
- Exact mass
- 236.1948 Da
- logP
- 3.37Crippen estimate
- Polar surface area
- 18.5 Ų
- 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.
Identifiers
CAS number
84110-34-9SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC(C)CInChIKey
QGWQMLAZUPRXGK-FMSGJZPZSA-NInChI
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/s1Characterization data
Calculated from the structure, in the form journals print them.
[M + H]+
[M + H]+ Calcd for C14H26BO2 237.2020[M + Na]+
[M + Na]+ Calcd for C14H25BNaO2 259.1840[M − H]−
[M − H]− Calcd for C14H24BO2 235.1875Elemental analysis
Anal. Calcd for C14H25BO2: C, 71.20; H, 10.67.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- (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
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.