(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol

C8H16O3 — CID 142953228

IUPAC(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
SMILESC[C@@H]1C[C@@](C)(O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H16O3/c1-5-3-8(2,11)4-6(9)7(5)10/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m1/s1
InChIKeyAROJJVPUECDVCS-OOJXKGFFSA-N
MW160.21 g/mol
LogP-0.11
Rot. Bonds

About (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol

(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol (PubChem CID 142953228) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
PubChem CID142953228
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
SMILESC[C@@H]1C[C@@](C)(O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H16O3/c1-5-3-8(2,11)4-6(9)7(5)10/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m1/s1
InChIKeyAROJJVPUECDVCS-OOJXKGFFSA-N
XLogP-0.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1,3,4,5-tetramethylcyclohexan-1-ol
CID 70226236
trans-(1R,4S)-1,3-dimethylcyclohexane-1,4-diol
CID 102278367
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
cis-(1R,2S)-3-methylcyclopentane-1,2-diol
CID 66664692
4,7,7-trimethylbicyclo[4.1.0]heptane-2,4-diol
CID 18427141
(2R,6S)-2,4,6-trimethylpiperidin-4-ol
CID 168826968
(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate
CID 161056234
(1S,2R,3R,5S)-5-hydroxy-3,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 101073122
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(1S,2R,4R)-4-amino-2,4-dimethylcyclopentan-1-ol
CID 99995754
1,5,5-trimethylcyclohexane-1,3-diol
CID 12684659

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol (CID 142953228) is (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol is C[C@@H]1C[C@@](C)(O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol?
The InChIKey is AROJJVPUECDVCS-OOJXKGFFSA-N. The full InChI is InChI=1S/C8H16O3/c1-5-3-8(2,11)4-6(9)7(5)10/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol?
(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol has a molecular weight of 160.21 g/mol, XLogP of -0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 142953228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).