(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol

C10H16BrClO2 — CID 163007049

IUPAC(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=C([C@@H](O)CCl)[C@@H](O)C[C@H]1Br
InChIInChI=1S/C10H16BrClO2/c1-10(2)4-6(8(14)5-12)7(13)3-9(10)11/h4,7-9,13-14H,3,5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyWNVHLTPVXGNQOI-XHNCKOQMSA-N
MW283.59 g/mol
LogP2.07
Rot. Bonds2

About (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol

(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol (PubChem CID 163007049) has the molecular formula C10H16BrClO2 and a molecular weight of 283.59 g/mol. Its IUPAC name is (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
PubChem CID163007049
Molecular FormulaC10H16BrClO2
Molecular Weight283.59 g/mol
Exact Mass282.00
IUPAC Name(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=C([C@@H](O)CCl)[C@@H](O)C[C@H]1Br
InChIInChI=1S/C10H16BrClO2/c1-10(2)4-6(8(14)5-12)7(13)3-9(10)11/h4,7-9,13-14H,3,5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyWNVHLTPVXGNQOI-XHNCKOQMSA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 162933889
(1R,5S)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 162933890
(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
CID 163194378
(1R,5R)-5-bromo-2-[(1S)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 163194640
(1R,5S)-5-bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 21603638
5-Bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 73799036
(1S,5S)-5-bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 23424862
5-Bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 74051296
[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101410307
[(1R,5S)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101410308
(1R,5S)-5-bromo-2-[(1S)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 101410309
(3S,4S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
CID 163185737

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol (CID 163007049) is (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol is CC1(C)C=C([C@@H](O)CCl)[C@@H](O)C[C@H]1Br.
What is the InChIKey of (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The InChIKey is WNVHLTPVXGNQOI-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H16BrClO2/c1-10(2)4-6(8(14)5-12)7(13)3-9(10)11/h4,7-9,13-14H,3,5H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol?
(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol has a molecular weight of 283.59 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 163007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).