(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol

C9H17BrO2 — CID 101131576

IUPAC(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1(C)C[C@@H](O)[C@@H](Br)[C@](C)(O)C1
InChIInChI=1S/C9H17BrO2/c1-8(2)4-6(11)7(10)9(3,12)5-8/h6-7,11-12H,4-5H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyRCRQEGSSZNZFNL-ZXFLCMHBSA-N
MW237.14 g/mol
LogP1.68
Rot. Bonds

About (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol

(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 101131576) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID101131576
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1(C)C[C@@H](O)[C@@H](Br)[C@](C)(O)C1
InChIInChI=1S/C9H17BrO2/c1-8(2)4-6(11)7(10)9(3,12)5-8/h6-7,11-12H,4-5H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyRCRQEGSSZNZFNL-ZXFLCMHBSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 51.68
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

2-(hydroxymethyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 130126601
1,5,5-trimethylcyclohexane-1,3-diol
CID 12684659
3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 141116426
(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
CID 142953228
fluoromethane;1,3,3,5-tetramethylcyclohexan-1-ol
CID 142032504
trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol
CID 101161058
5-amino-1-methylcyclohexane-1,2,3,4-tetrol
CID 15586858
(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol
CID 100895585
trans-(1S,2R)-4,4-dimethyl-2-prop-1-en-2-ylcyclopentan-1-ol
CID 130927341
cis-(1S,2S)-2-tert-butyl-5,5-dimethylcyclohexan-1-ol
CID 131133876
(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol
CID 131019227
(1R,3R,4R)-1,3,4-trimethylcyclopentane-1,3-diol
CID 10486972

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol (CID 101131576) is (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol is CC1(C)C[C@@H](O)[C@@H](Br)[C@](C)(O)C1.
What is the InChIKey of (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is RCRQEGSSZNZFNL-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-8(2)4-6(11)7(10)9(3,12)5-8/h6-7,11-12H,4-5H2,1-3H3/t6-,7-,9-/m1/s1.
What are the key properties of (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol?
(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 237.14 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 101131576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).