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

C10H12Cl2O4 — CID 139066847

IUPAC[(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cl)[C@H](Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12Cl2O4/c1-5(13)15-8-4-3-7(11)9(12)10(8)16-6(2)14/h3-4,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyNTDHWZJWAPVGCP-XFWSIPNHSA-N
MW267.11 g/mol
LogP1.63
Rot. Bonds2

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

[(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate (PubChem CID 139066847) has the molecular formula C10H12Cl2O4 and a molecular weight of 267.11 g/mol. Its IUPAC name is [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate
PubChem CID139066847
Molecular FormulaC10H12Cl2O4
Molecular Weight267.11 g/mol
Exact Mass266.01
IUPAC Name[(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cl)[C@H](Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12Cl2O4/c1-5(13)15-8-4-3-7(11)9(12)10(8)16-6(2)14/h3-4,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyNTDHWZJWAPVGCP-XFWSIPNHSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 51.63
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

cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
[4-(2-Chloroacetyl)oxycyclohex-2-en-1-yl] 2-chloroacetate
CID 20299017
[(1R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 142254290
[(1S,4S)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10654834
[(1R,4R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 10821132
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 11197055
[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101264198
[(2R,3R,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101264199
[(2R,3S)-3-acetyloxy-6-(4-chlorobutyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101691204

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate (CID 139066847) is [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1[C@@H](Cl)[C@H](Cl)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate?
The InChIKey is NTDHWZJWAPVGCP-XFWSIPNHSA-N. The full InChI is InChI=1S/C10H12Cl2O4/c1-5(13)15-8-4-3-7(11)9(12)10(8)16-6(2)14/h3-4,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate?
[(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate has a molecular weight of 267.11 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R)-6-acetyloxy-4,5-dichlorocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 139066847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).