dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate

C11H11ClO6 — CID 51015839

IUPACdimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](C=C2Cl)[C@H]1C(=O)OC
InChIInChI=1S/C11H11ClO6/c1-16-9(13)7-5-3-4(12)6(11(15)18-5)8(7)10(14)17-2/h3,5-8H,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyPDXKXABAYWIZEV-LXGUWJNJSA-N
MW274.66 g/mol
LogP0.24
Rot. Bonds2

About dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate

dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate (PubChem CID 51015839) has the molecular formula C11H11ClO6 and a molecular weight of 274.66 g/mol. Its IUPAC name is dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
PubChem CID51015839
Molecular FormulaC11H11ClO6
Molecular Weight274.66 g/mol
Exact Mass274.02
IUPAC Namedimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](C=C2Cl)[C@H]1C(=O)OC
InChIInChI=1S/C11H11ClO6/c1-16-9(13)7-5-3-4(12)6(11(15)18-5)8(7)10(14)17-2/h3,5-8H,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyPDXKXABAYWIZEV-LXGUWJNJSA-N
XLogP0.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.24
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate (CID 51015839) is dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](C=C2Cl)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate?
The InChIKey is PDXKXABAYWIZEV-LXGUWJNJSA-N. The full InChI is InChI=1S/C11H11ClO6/c1-16-9(13)7-5-3-4(12)6(11(15)18-5)8(7)10(14)17-2/h3,5-8H,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate?
dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate has a molecular weight of 274.66 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R,5S,6S)-8-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate is sourced from PubChem (CID 51015839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).