[(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate

C10H12Cl2O4 — CID 139066925

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

About [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate

[(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate (PubChem CID 139066925) has the molecular formula C10H12Cl2O4 and a molecular weight of 267.11 g/mol. Its IUPAC name is [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate
PubChem CID139066925
Molecular FormulaC10H12Cl2O4
Molecular Weight267.11 g/mol
Exact Mass266.01
IUPAC Name[(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Cl)C=C[C@H]1Cl
InChIInChI=1S/C10H12Cl2O4/c1-5(13)15-9-7(11)3-4-8(12)10(9)16-6(2)14/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyWSHNJXZOECHSMQ-IMSYWVGJSA-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

(1alpha,2beta,5beta,6alpha)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
CID 139066847
[(1R)-3-chlorocyclohex-3-en-1-yl] acetate
CID 139242899
1-Chlorohex-4-en-2-yl acetate
CID 88596058
(4-Chlorocyclohex-3-en-1-yl) acetate
CID 175526914
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 11197055
[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate
CID 46702474
[(2R,3S)-3-acetyloxy-6-(4-chlorobutyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101691204
[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 102355480
[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate
CID 130762210
[(1R,2S)-2-chlorocyclohex-3-en-1-yl] acetate
CID 130847595
[(1R,2R)-2-chlorocyclohex-3-en-1-yl] acetate
CID 130949424

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate (CID 139066925) is [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Cl)C=C[C@H]1Cl.
What is the InChIKey of [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate?
The InChIKey is WSHNJXZOECHSMQ-IMSYWVGJSA-N. The full InChI is InChI=1S/C10H12Cl2O4/c1-5(13)15-9-7(11)3-4-8(12)10(9)16-6(2)14/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate?
[(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-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 [(1R,2R,5R,6R)-6-acetyloxy-2,5-dichlorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 139066925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).