(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol

C13H25BrO2 — CID 10827545

IUPAC(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol
SMILESCC(C)[C@@H](O)[C@H](O)[C@H](Br)CC1CCCCC1
InChIInChI=1S/C13H25BrO2/c1-9(2)12(15)13(16)11(14)8-10-6-4-3-5-7-10/h9-13,15-16H,3-8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyOCNSQCNFFSYEHH-JHJVBQTASA-N
MW293.24 g/mol
LogP3.10
Rot. Bonds5

About (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol

(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol (PubChem CID 10827545) has the molecular formula C13H25BrO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol
PubChem CID10827545
Molecular FormulaC13H25BrO2
Molecular Weight293.24 g/mol
Exact Mass292.10
IUPAC Name(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol
SMILESCC(C)[C@@H](O)[C@H](O)[C@H](Br)CC1CCCCC1
InChIInChI=1S/C13H25BrO2/c1-9(2)12(15)13(16)11(14)8-10-6-4-3-5-7-10/h9-13,15-16H,3-8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyOCNSQCNFFSYEHH-JHJVBQTASA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(3-methyl-2-propan-2-ylbutyl)cycloheptane
CID 123585668
2,3-dimethylbutylcyclodecane
CID 123220792
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
(2R)-2-bromo-3-cyclohexylpropan-1-ol
CID 135056962
(3-bromo-2-methylpropyl)cyclohexane
CID 64670797
(1-cyclopentyl-3-methylbutan-2-yl)cyclohexane
CID 143562846
(2R)-1-cyclohexylbutan-2-ol
CID 59949714

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol (CID 10827545) is (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol is CC(C)[C@@H](O)[C@H](O)[C@H](Br)CC1CCCCC1.
What is the InChIKey of (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol?
The InChIKey is OCNSQCNFFSYEHH-JHJVBQTASA-N. The full InChI is InChI=1S/C13H25BrO2/c1-9(2)12(15)13(16)11(14)8-10-6-4-3-5-7-10/h9-13,15-16H,3-8H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol?
(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol has a molecular weight of 293.24 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol is sourced from PubChem (CID 10827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).