(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol

C11H19BrO2 — CID 134992802

IUPAC(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol
SMILESC=C[C@H](O)[C@H](O)[C@H](Br)C1CCCCC1
InChIInChI=1S/C11H19BrO2/c1-2-9(13)11(14)10(12)8-6-4-3-5-7-8/h2,8-11,13-14H,1,3-7H2/t9-,10+,11-/m0/s1
InChIKeyQDGVEYPLWOHJII-AXFHLTTASA-N
MW263.17 g/mol
LogP2.24
Rot. Bonds4

About (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol

(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol (PubChem CID 134992802) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol
PubChem CID134992802
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol
SMILESC=C[C@H](O)[C@H](O)[C@H](Br)C1CCCCC1
InChIInChI=1S/C11H19BrO2/c1-2-9(13)11(14)10(12)8-6-4-3-5-7-8/h2,8-11,13-14H,1,3-7H2/t9-,10+,11-/m0/s1
InChIKeyQDGVEYPLWOHJII-AXFHLTTASA-N
XLogP2.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.24
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'}

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Related Compounds

(1S)-1-cyclohexylprop-2-en-1-ol
CID 11171021
(1-bromo-2-methylpropyl)cyclododecane
CID 79298781
[(2R)-1-bromobut-3-en-2-yl]cyclohexane
CID 102075703
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
[(1S)-1-cyclohexylprop-2-enyl]azanium chloride
CID 134963376
1-cyclopentylbut-3-en-2-ol
CID 19868238
di(cyclohexadecyl)methylcyclohexadecane
CID 175406938
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
1-cyclohexylprop-2-enylphosphonic acid
CID 22756742
(4S)-hexa-1,5-diene-3,4-diol
CID 15562511
cyclooctyl(cyclopropyl)methanol
CID 80603317
[(2S,3R)-1-cyclohexyl-3-hydroxypent-4-en-2-yl] carbamate
CID 67723480

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol?
The IUPAC name of (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol (CID 134992802) is (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol.
What is the SMILES notation for (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol?
The canonical SMILES for (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol is C=C[C@H](O)[C@H](O)[C@H](Br)C1CCCCC1.
What is the InChIKey of (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol?
The InChIKey is QDGVEYPLWOHJII-AXFHLTTASA-N. The full InChI is InChI=1S/C11H19BrO2/c1-2-9(13)11(14)10(12)8-6-4-3-5-7-8/h2,8-11,13-14H,1,3-7H2/t9-,10+,11-/m0/s1.
What are the key properties of (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol?
(1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol has a molecular weight of 263.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-bromo-1-cyclohexylpent-4-ene-2,3-diol is sourced from PubChem (CID 134992802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).