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

C10H11ClO4 — CID 134991918

IUPACmethyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C(=O)O[C@H]1C=C2Cl
InChIInChI=1S/C10H11ClO4/c1-10(9(13)14-2)4-5-6(11)3-7(10)15-8(5)12/h3,5,7H,4H2,1-2H3/t5-,7-,10-/m0/s1
InChIKeyDVIFGLSOFJADDW-AYKAFODUSA-N
MW230.65 g/mol
LogP1.23
Rot. Bonds1

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

methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 134991918) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID134991918
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Namemethyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C(=O)O[C@H]1C=C2Cl
InChIInChI=1S/C10H11ClO4/c1-10(9(13)14-2)4-5-6(11)3-7(10)15-8(5)12/h3,5,7H,4H2,1-2H3/t5-,7-,10-/m0/s1
InChIKeyDVIFGLSOFJADDW-AYKAFODUSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4R,6S)-8-chloro-6-methyl-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,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 134991918) is methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2C(=O)O[C@H]1C=C2Cl.
What is the InChIKey of methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is DVIFGLSOFJADDW-AYKAFODUSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-10(9(13)14-2)4-5-6(11)3-7(10)15-8(5)12/h3,5,7H,4H2,1-2H3/t5-,7-,10-/m0/s1.
What are the key properties of methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 230.65 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6S)-8-chloro-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 134991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).