[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate

C12H15ClO6 — CID 121015416

IUPAC[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(Cl)C[C@H]1OC(C)=O
InChIInChI=1S/C12H15ClO6/c1-6(14)17-10-4-9(13)5-11(18-7(2)15)12(10)19-8(3)16/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyPZLLJJRXVSZQAP-IJLUTSLNSA-N
MW290.70 g/mol
LogP1.31
Rot. Bonds3

About [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate

[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate (PubChem CID 121015416) has the molecular formula C12H15ClO6 and a molecular weight of 290.70 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate
PubChem CID121015416
Molecular FormulaC12H15ClO6
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Name[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(Cl)C[C@H]1OC(C)=O
InChIInChI=1S/C12H15ClO6/c1-6(14)17-10-4-9(13)5-11(18-7(2)15)12(10)19-8(3)16/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyPZLLJJRXVSZQAP-IJLUTSLNSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
[(1R,4R,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10634799
[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 11425369
[(1S,4R,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 101182788
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate
CID 134964318
(1alpha,2beta,5beta,6alpha)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
CID 139066847
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[(1R,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11241043
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate (CID 121015416) is [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(Cl)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate?
The InChIKey is PZLLJJRXVSZQAP-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H15ClO6/c1-6(14)17-10-4-9(13)5-11(18-7(2)15)12(10)19-8(3)16/h4,10-12H,5H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate?
[(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate has a molecular weight of 290.70 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-diacetyloxy-3-chlorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 121015416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).