methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C14H18O6 — CID 15418713

IUPACmethyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H](C(C)=O)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-7(15)9-5-8-6-10(13(17)18-2)11(9)12(16)14(8,19-3)20-4/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m0/s1
InChIKeyAIZQYOYRAUAEIR-IQJOONFLSA-N
MW282.29 g/mol
LogP0.50
Rot. Bonds4

About methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 15418713) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID15418713
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H](C(C)=O)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-7(15)9-5-8-6-10(13(17)18-2)11(9)12(16)14(8,19-3)20-4/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m0/s1
InChIKeyAIZQYOYRAUAEIR-IQJOONFLSA-N
XLogP0.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 15418713) is methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is COC(=O)C1=C[C@@H]2C[C@H](C(C)=O)[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is AIZQYOYRAUAEIR-IQJOONFLSA-N. The full InChI is InChI=1S/C14H18O6/c1-7(15)9-5-8-6-10(13(17)18-2)11(9)12(16)14(8,19-3)20-4/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m0/s1.
What are the key properties of methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,7S)-7-acetyl-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15418713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).