(+)-Pinanediol

C10H18O2CAS 18680-27-8170.25 g/mol

Open in Covalent MOL file
OHHO
Alcohol

Properties

Molecular formula
C10H18O2
Molar mass
170.25 g/mol
Exact mass
170.1307 Da
Melting point
53–56 °C
logP
1.16Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0
Stereocentres
S, R, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
18680-27-8
SMILES
CC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)[C@H]1C2
InChIKey
MOILFCKRQFQVFS-OORONAJNSA-N
InChI
InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1S,2S,3R,5S)-
  • 2,3-Pinanediol, (1S,2S,3R,5S)-(+)-
  • Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, [1S-(1α,2α,3α,5α)]-
  • (1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol
  • 2α,3α-Pinanediol
  • (1S,2S,3R,5S)-(+)-Pinanediol
  • (1S,2S,3R,5S)-(+)-Pinane-2,3-diol
  • (1S,2S,3R,5S)-2,3-Pinanediol
  • (1S,2S,3R,5S)-(+)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol
  • (1S,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol
  • Pinanediol, (+)-

Work with (+)-Pinanediol

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.

Pinanediol22422-34-0Enantiomer

Similar compounds

2-Methyl-2-adamantanol702-98-739 % similar α-Pinene oxide1686-14-237 % similar (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one1845-25-636 % similar (1R,2R,5R)-(+)-2-Hydroxy-3-pinanone24047-72-136 % similar Isoborneol124-76-532 % similar D-Borneol464-43-732 % similar (-)-Borneol464-45-932 % similar Borneol507-70-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-nonenoate111-79-5 Linalool oxide1365-19-1 Hexyl methacrylate142-09-6 Allyl heptanoate142-19-8 9-Decenoic acid14436-32-9 Cyclohexyl butyrate1551-44-6 cis-3-Hexenyl butanoate16491-36-4

Elsewhere

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