[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate

C10H12Br2O4 — CID 10316204

IUPAC[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@@H](Br)[C@@H]1Br
InChIInChI=1S/C10H12Br2O4/c1-5(13)15-7-3-4-8(16-6(2)14)10(12)9(7)11/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyAHADRVMTJFKHFW-AXTSPUMRSA-N
MW356.01 g/mol
LogP1.95
Rot. Bonds2

About [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate

[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate (PubChem CID 10316204) has the molecular formula C10H12Br2O4 and a molecular weight of 356.01 g/mol. Its IUPAC name is [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate
PubChem CID10316204
Molecular FormulaC10H12Br2O4
Molecular Weight356.01 g/mol
Exact Mass353.91
IUPAC Name[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@@H](Br)[C@@H]1Br
InChIInChI=1S/C10H12Br2O4/c1-5(13)15-7-3-4-8(16-6(2)14)10(12)9(7)11/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyAHADRVMTJFKHFW-AXTSPUMRSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.01
LogP ≤ 51.95
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

[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 11138068
2-Cyclohexene-1,4-diyl Diacetate
CID 12696435
[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 12696436
[(1R,4R)-4-methoxycyclohex-2-en-1-yl] acetate
CID 13548991
[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
CID 15529460
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
CID 15529461
[(1S,4R)-4-methoxycyclohex-2-en-1-yl] acetate
CID 134900418
Cyclohex-2-en-1-yl 2-bromo-2-methylpropanoate
CID 135014558
Cyclohex-2-en-1-yl 2-bromopropanoate
CID 316907
1,9-Dioxa-cyclohexadeca-3,11-diene-2,10-dione, 8beta,16beta-dimethyl-, (E,E)-
CID 5372500
(4-Acetyloxy-5,6-dibromocyclohex-2-en-1-yl) acetate
CID 13788230
(4-Methoxycyclohex-2-en-1-yl) acetate
CID 13548989

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate (CID 10316204) is [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@@H](Br)[C@@H]1Br.
What is the InChIKey of [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate?
The InChIKey is AHADRVMTJFKHFW-AXTSPUMRSA-N. The full InChI is InChI=1S/C10H12Br2O4/c1-5(13)15-7-3-4-8(16-6(2)14)10(12)9(7)11/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate?
[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate has a molecular weight of 356.01 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10316204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).