[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate

C11H15ClO4 — CID 162420230

IUPAC[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Cl)C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C11H15ClO4/c1-7(13)15-10-4-3-9(12)5-11(6-10)16-8(2)14/h3-4,9-11H,5-6H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyZBCXCQFOQXNMFG-VWYCJHECSA-N
MW246.69 g/mol
LogP1.81
Rot. Bonds2

About [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate

[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate (PubChem CID 162420230) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate
PubChem CID162420230
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Cl)C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C11H15ClO4/c1-7(13)15-10-4-3-9(12)5-11(6-10)16-8(2)14/h3-4,9-11H,5-6H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyZBCXCQFOQXNMFG-VWYCJHECSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.81
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
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636
[(1S,4R)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 134980872
(4-Chloro-3-methylcyclohex-2-en-1-yl) acetate
CID 129993563
[(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
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate
CID 12936438

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate?
The IUPAC name of [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate (CID 162420230) is [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate.
What is the SMILES notation for [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate?
The canonical SMILES for [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate is CC(=O)O[C@H]1C[C@H](Cl)C=C[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate?
The InChIKey is ZBCXCQFOQXNMFG-VWYCJHECSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-7(13)15-10-4-3-9(12)5-11(6-10)16-8(2)14/h3-4,9-11H,5-6H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate?
[(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate has a molecular weight of 246.69 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S)-3-acetyloxy-6-chlorocyclohept-4-en-1-yl] acetate is sourced from PubChem (CID 162420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).