[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate

C11H14Br2O4 — CID 11588759

IUPAC[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C=C[C@H](Br)[C@@]1(C)OC(C)=O
InChIInChI=1S/C11H14Br2O4/c1-6(14)16-10-8(12)4-5-9(13)11(10,3)17-7(2)15/h4-5,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyRNHQOFYMDBVBLP-UKKRHICBSA-N
MW370.04 g/mol
LogP2.34
Rot. Bonds2

About [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate

[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate (PubChem CID 11588759) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
PubChem CID11588759
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C=C[C@H](Br)[C@@]1(C)OC(C)=O
InChIInChI=1S/C11H14Br2O4/c1-6(14)16-10-8(12)4-5-9(13)11(10,3)17-7(2)15/h4-5,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyRNHQOFYMDBVBLP-UKKRHICBSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.34
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'}

Analyze [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
CID 121002561
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055
[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
CID 148755048
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
CID 163027144
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 58065069

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate (CID 11588759) is [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](Br)C=C[C@H](Br)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is RNHQOFYMDBVBLP-UKKRHICBSA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-6(14)16-10-8(12)4-5-9(13)11(10,3)17-7(2)15/h4-5,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate?
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 370.04 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11588759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).