PMD38   Click here for help

GtoPdb Ligand ID: 2472

Synonyms: p-menthane-3,8-diol
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 40.46
Molecular weight 172.15
XLogP 2.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CCC(C(C1)O)C(O)(C)C
Isomeric SMILES C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C
InChI InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChI Key LMXFTMYMHGYJEI-IWSPIJDZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
Synonyms Click here for help
p-menthane-3,8-diol
Database Links Click here for help
CAS Registry No. 91739-72-9 (source: ChEBI)
ChEBI CHEBI:16053
GtoPdb PubChem SID 135650841
PubChem CID 19100
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