[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate

C12H15ClO6 — CID 102355480

IUPAC[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1Cl
InChIInChI=1S/C12H15ClO6/c1-6(14)17-10-5-4-9(13)11(18-7(2)15)12(10)19-8(3)16/h4-5,9-12H,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyQNFYLQWQMWIPMS-WISYIIOYSA-N
MW290.70 g/mol
LogP0.96
Rot. Bonds3

About [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate

[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate (PubChem CID 102355480) has the molecular formula C12H15ClO6 and a molecular weight of 290.70 g/mol. Its IUPAC name is [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
PubChem CID102355480
Molecular FormulaC12H15ClO6
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Name[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1Cl
InChIInChI=1S/C12H15ClO6/c1-6(14)17-10-5-4-9(13)11(18-7(2)15)12(10)19-8(3)16/h4-5,9-12H,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyQNFYLQWQMWIPMS-WISYIIOYSA-N
XLogP0.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139046345
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,5beta,6alpha)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
CID 139066847
(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate
CID 162420230
(6-Acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl) acetate
CID 20032165
[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate
CID 22828021
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate (CID 102355480) is [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1Cl.
What is the InChIKey of [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate?
The InChIKey is QNFYLQWQMWIPMS-WISYIIOYSA-N. The full InChI is InChI=1S/C12H15ClO6/c1-6(14)17-10-5-4-9(13)11(18-7(2)15)12(10)19-8(3)16/h4-5,9-12H,1-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate?
[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate has a molecular weight of 290.70 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102355480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).