[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate

C12H17BrO4 — CID 44549439

IUPAC[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(CCBr)[C@H]1OC(C)=O
InChIInChI=1S/C12H17BrO4/c1-8(14)16-11-5-3-4-10(6-7-13)12(11)17-9(2)15/h4,11-12H,3,5-7H2,1-2H3/t11-,12+/m0/s1
InChIKeyAYQBNTTZMOPFKD-NWDGAFQWSA-N
MW305.17 g/mol
LogP2.36
Rot. Bonds4

About [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate

[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate (PubChem CID 44549439) has the molecular formula C12H17BrO4 and a molecular weight of 305.17 g/mol. Its IUPAC name is [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
PubChem CID44549439
Molecular FormulaC12H17BrO4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(CCBr)[C@H]1OC(C)=O
InChIInChI=1S/C12H17BrO4/c1-8(14)16-11-5-3-4-10(6-7-13)12(11)17-9(2)15/h4,11-12H,3,5-7H2,1-2H3/t11-,12+/m0/s1
InChIKeyAYQBNTTZMOPFKD-NWDGAFQWSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11974281
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
CID 15529461
[(1S,2S)-2-acetyloxy-5-bromo-3-(trifluoromethyl)cyclohex-3-en-1-yl] acetate
CID 16105052
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
[(2E,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate
CID 11427577
(5-Acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate
CID 54138208
(4-Bromo-2-methoxycyclohex-3-en-1-yl) acetate
CID 69275270
(2R,3S,6R)-2-[4-(bromomethyl)pent-4-enyl]-3-methoxy-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 89084971
[(2E,9E)-11-bromo-5-hydroxy-3,10-dimethylundeca-2,9-dienyl] acetate
CID 141994360
[(2E,8E)-5-acetyloxy-10-bromo-3,9-dimethyldeca-2,8-dienyl] acetate
CID 141994366
[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate
CID 163825627

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate (CID 44549439) is [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC=C(CCBr)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is AYQBNTTZMOPFKD-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17BrO4/c1-8(14)16-11-5-3-4-10(6-7-13)12(11)17-9(2)15/h4,11-12H,3,5-7H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate?
[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 305.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 44549439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).