cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol

C13H26O2 — CID 129073832

IUPACcis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol
SMILESCCC[C@@H](C)[C@@H]1CC(O)C(C)(O)[C@H](C)C1
InChIInChI=1S/C13H26O2/c1-5-6-9(2)11-7-10(3)13(4,15)12(14)8-11/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyHDEHLBDORMRKQZ-VFPQWFPESA-N
MW214.35 g/mol
LogP2.58
Rot. Bonds3

About cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol

cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol (PubChem CID 129073832) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol.

Molecular Properties

Compound Namecis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol
PubChem CID129073832
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namecis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol
SMILESCCC[C@@H](C)[C@@H]1CC(O)C(C)(O)[C@H](C)C1
InChIInChI=1S/C13H26O2/c1-5-6-9(2)11-7-10(3)13(4,15)12(14)8-11/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyHDEHLBDORMRKQZ-VFPQWFPESA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
3-pentan-2-ylcyclobutan-1-amine
CID 130531889
(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
CID 121245624
1,1,5-trimethyl-3-pentan-2-ylcycloheptane
CID 90776790
1,2-dimethyl-3-pentan-2-ylcyclobutane
CID 123945019
1,3-dimethyl-5-pentan-2-ylcycloheptane
CID 57011378
1,2-di(pentan-2-yl)cyclopropane
CID 123763474
(1S)-4-hexan-2-yl-2-(hydroxymethyl)-1-methylcyclopentan-1-ol
CID 143523992
cis-(1R,2R)-1-methyl-2-pentan-2-ylcyclopentane
CID 54158802
4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)
CID 161438304
ethane;pentan-2-ylcyclohexane
CID 143225886
butane;pentan-2-ylcyclohexane
CID 143682251

Frequently Asked Questions

What is the IUPAC name of cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol?
The IUPAC name of cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol (CID 129073832) is cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol.
What is the SMILES notation for cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol?
The canonical SMILES for cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol is CCC[C@@H](C)[C@@H]1CC(O)C(C)(O)[C@H](C)C1.
What is the InChIKey of cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol?
The InChIKey is HDEHLBDORMRKQZ-VFPQWFPESA-N. The full InChI is InChI=1S/C13H26O2/c1-5-6-9(2)11-7-10(3)13(4,15)12(14)8-11/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1.
What are the key properties of cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol?
cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol has a molecular weight of 214.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol is sourced from PubChem (CID 129073832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).