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

C9H9ClO4 — CID 11252919

IUPACmethyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(Cl)C=C[C@H]1OC2=O
InChIInChI=1S/C9H9ClO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6-,9-/m1/s1
InChIKeyXOAKYISYZMWKMK-HCVRKRLWSA-N
MW216.62 g/mol
LogP0.64
Rot. Bonds1

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

methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 11252919) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID11252919
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Namemethyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(Cl)C=C[C@H]1OC2=O
InChIInChI=1S/C9H9ClO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6-,9-/m1/s1
InChIKeyXOAKYISYZMWKMK-HCVRKRLWSA-N
XLogP0.64
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 ≤ 50.64
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'}

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

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Related Compounds

methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122646768
methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134437643
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 11232067
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 11252919) is methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@@H]1C[C@]2(Cl)C=C[C@H]1OC2=O.
What is the InChIKey of methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is XOAKYISYZMWKMK-HCVRKRLWSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6-,9-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-4-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 11252919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).