(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol

C10H20O3 — CID 86333734

IUPAC(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
SMILESCC(C)(O)[C@@H]1CC[C@@](C)(O)C[C@H]1O
InChIInChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyJRNAYJOJYCECDH-NQMVMOMDSA-N
MW188.27 g/mol
LogP0.67
Rot. Bonds1

About (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol

(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol (PubChem CID 86333734) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
PubChem CID86333734
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
SMILESCC(C)(O)[C@@H]1CC[C@@](C)(O)C[C@H]1O
InChIInChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyJRNAYJOJYCECDH-NQMVMOMDSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,4S)-1,3-dimethylcyclohexane-1,4-diol
CID 102278367
(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
CID 44559304
cis-(1S,2S)-2-tert-butyl-5,5-dimethylcyclohexan-1-ol
CID 131133876
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
CID 59138017
CID 59138017
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
(1S,2R,4aR,8R,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 10038055
2-[(1R)-2-(2-hydroxypropan-2-yl)-3-methylcyclohexyl]propan-2-ol
CID 155621775
3-tert-butyl-1-methylcyclohexan-1-ol
CID 58395164
3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 155663554
(1R,3S,6S)-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 171591004

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol (CID 86333734) is (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol is CC(C)(O)[C@@H]1CC[C@@](C)(O)C[C@H]1O.
What is the InChIKey of (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol?
The InChIKey is JRNAYJOJYCECDH-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3/t7-,8-,10-/m1/s1.
What are the key properties of (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol?
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol has a molecular weight of 188.27 g/mol, XLogP of 0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol is sourced from PubChem (CID 86333734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).