chempirical

(1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C10H16O2CAS 1845-25-6168.24 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C10H16O2
Molar mass
168.24 g/mol
Exact mass
168.1150 Da
Melting point
39–40 °C
logP
1.37Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0
Stereocentres
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
1845-25-6
SMILES
CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@H]1C2
InChIKey
VZRRCQOUNSHSGB-BYULHYEWSA-N
InChI
InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1S,2S,5S)-
  • 3-Pinanone, 2-hydroxy-, (1S,2S,5S)-(-)-
  • Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, [1S-(1α,2α,5α)]-
  • (-)-2α-Hydroxypinocamphone
  • (-)-2-Hydroxy-3-pinanone
  • (1S,2S,5S)-2-Hydroxypinan-3-one
  • 2α-Hydroxypinan-3-one
  • (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo(3.1.1)heptan-3-one

Work with (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

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.

(1R,2R,5R)-(+)-2-Hydroxy-3-pinanone24047-72-1Enantiomer

Similar compounds

(+)-Pinanediol18680-27-836 % similar Pinanediol22422-34-036 % similar (±)-Camphor21368-68-333 % similar (-)-Camphor464-48-233 % similar (+)-Camphor464-49-333 % similar Camphor76-22-233 % similar (S)-(+)-Ketopinic acid40724-67-232 % similar α-Pinene oxide1686-14-231 % similar

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

Same formula

Cyclohexyl methacrylate101-43-9 Ethyl 2-octynoate10519-20-7 Methyl 2-nonynoate111-80-8 Ethyl cyclohexylideneacetate1552-92-7 1-Methylcyclopentyl methacrylate178889-45-7 2-Propenoic acid 1-ethylcyclopentyl ester326925-69-3 Geranic acid459-80-3

Elsewhere

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