methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C9H9ClO4 — CID 11009380

IUPACmethyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)O[C@@H]1C=C2Cl
InChIInChI=1S/C9H9ClO4/c1-13-8(11)5-2-4-6(10)3-7(5)14-9(4)12/h3-5,7H,2H2,1H3/t4-,5-,7-/m1/s1
InChIKeySCKWAAZUUBEPQR-WYDQCIBASA-N
MW216.62 g/mol
LogP0.84
Rot. Bonds1

About methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 11009380) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID11009380
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Namemethyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)O[C@@H]1C=C2Cl
InChIInChI=1S/C9H9ClO4/c1-13-8(11)5-2-4-6(10)3-7(5)14-9(4)12/h3-5,7H,2H2,1H3/t4-,5-,7-/m1/s1
InChIKeySCKWAAZUUBEPQR-WYDQCIBASA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 11009380) is methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)O[C@@H]1C=C2Cl.
What is the InChIKey of methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is SCKWAAZUUBEPQR-WYDQCIBASA-N. The full InChI is InChI=1S/C9H9ClO4/c1-13-8(11)5-2-4-6(10)3-7(5)14-9(4)12/h3-5,7H,2H2,1H3/t4-,5-,7-/m1/s1.
What are the key properties of methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 11009380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).