ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate

C12H13Cl3O4 — CID 15150212

IUPACethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
SMILESCCOC(=O)[C@@]12C(C)=CC(=O)O[C@]1(C)C(Cl)C2(Cl)Cl
InChIInChI=1S/C12H13Cl3O4/c1-4-18-9(17)11-6(2)5-7(16)19-10(11,3)8(13)12(11,14)15/h5,8H,4H2,1-3H3/t8?,10-,11+/m1/s1
InChIKeyUEFJPKSVJGCWIY-JROPRLTOSA-N
MW327.59 g/mol
LogP2.59
Rot. Bonds2

About ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate

ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate (PubChem CID 15150212) has the molecular formula C12H13Cl3O4 and a molecular weight of 327.59 g/mol. Its IUPAC name is ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
PubChem CID15150212
Molecular FormulaC12H13Cl3O4
Molecular Weight327.59 g/mol
Exact Mass325.99
IUPAC Nameethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
SMILESCCOC(=O)[C@@]12C(C)=CC(=O)O[C@]1(C)C(Cl)C2(Cl)Cl
InChIInChI=1S/C12H13Cl3O4/c1-4-18-9(17)11-6(2)5-7(16)19-10(11,3)8(13)12(11,14)15/h5,8H,4H2,1-3H3/t8?,10-,11+/m1/s1
InChIKeyUEFJPKSVJGCWIY-JROPRLTOSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The IUPAC name of ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate (CID 15150212) is ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate is CCOC(=O)[C@@]12C(C)=CC(=O)O[C@]1(C)C(Cl)C2(Cl)Cl.
What is the InChIKey of ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
The InChIKey is UEFJPKSVJGCWIY-JROPRLTOSA-N. The full InChI is InChI=1S/C12H13Cl3O4/c1-4-18-9(17)11-6(2)5-7(16)19-10(11,3)8(13)12(11,14)15/h5,8H,4H2,1-3H3/t8?,10-,11+/m1/s1.
What are the key properties of ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate?
ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate has a molecular weight of 327.59 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-7,7,8-trichloro-1,5-dimethyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate is sourced from PubChem (CID 15150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).