(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol

C9H18O3 — CID 157009791

IUPAC(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
SMILESCC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyOBMLZGDTTDRNLZ-BZNPZCIMSA-N
MW174.24 g/mol
LogP0.14
Rot. Bonds1

About (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol

(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol (PubChem CID 157009791) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
PubChem CID157009791
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
SMILESCC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyOBMLZGDTTDRNLZ-BZNPZCIMSA-N
XLogP0.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Cyclohexanediol, 3-methyl-6-(1-methylethyl)-
CID 107175
p-Menthane-1,3-diol
CID 524005
4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 186702
(1S,2S,4R,5S)-5-methylcyclohexane-1,2,4-triol
CID 25227585
Ampelomin E
CID 25243462
(1R,2S,4S,5S)-5-methylcyclohexane-1,2,4-triol
CID 25243463
(1S,2S,4S)-p-menthane-1,2,4-triol
CID 5326310
p-Menthane-1,2-diol
CID 36574
Laminitol
CID 244581
p-Menthane-1,2,3-triol
CID 539044
(1R,2R,4R,8R)-p-Menthane-2,8,9-triol
CID 73809747
4-(1,2-Dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 110677

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol?
The IUPAC name of (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol (CID 157009791) is (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol is CC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol?
The InChIKey is OBMLZGDTTDRNLZ-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol?
(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol has a molecular weight of 174.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol is sourced from PubChem (CID 157009791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).