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

C10H15Br2ClO — CID 162933889

IUPAC(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=C([C@H](Cl)CBr)[C@@H](O)C[C@H]1Br
InChIInChI=1S/C10H15Br2ClO/c1-10(2)4-6(7(13)5-11)8(14)3-9(10)12/h4,7-9,14H,3,5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLDCWMHKUXSPDGS-HRDYMLBCSA-N
MW346.49 g/mol
LogP3.47
Rot. Bonds2

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

(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol (PubChem CID 162933889) has the molecular formula C10H15Br2ClO and a molecular weight of 346.49 g/mol. Its IUPAC name is (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
PubChem CID162933889
Molecular FormulaC10H15Br2ClO
Molecular Weight346.49 g/mol
Exact Mass343.92
IUPAC Name(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)C=C([C@H](Cl)CBr)[C@@H](O)C[C@H]1Br
InChIInChI=1S/C10H15Br2ClO/c1-10(2)4-6(7(13)5-11)8(14)3-9(10)12/h4,7-9,14H,3,5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLDCWMHKUXSPDGS-HRDYMLBCSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 162933890
(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 163007049
(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
(1R,2E,3S,5S)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexan-1-ol
CID 21631032
5-Bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 73799036
5,6,9-Tribromo-8-chloro-2-methylnon-2-en-4-ol
CID 20982005
(1S,5S)-5-bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 23424862
5-Bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexan-1-ol
CID 73815077
5-Bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 74051296
(1R,5S)-5-bromo-2-[(1S)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 101410309

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol (CID 162933889) is (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol is CC1(C)C=C([C@H](Cl)CBr)[C@@H](O)C[C@H]1Br.
What is the InChIKey of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol?
The InChIKey is LDCWMHKUXSPDGS-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H15Br2ClO/c1-10(2)4-6(7(13)5-11)8(14)3-9(10)12/h4,7-9,14H,3,5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol?
(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol has a molecular weight of 346.49 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 162933889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).