methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H18O6 — CID 10493133

IUPACmethyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C(C)=O)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-7(15)8-5-9-10(13(17)18-2)6-11(8)14(19-3,20-4)12(9)16/h5,9-11H,6H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyMPNGVHNLQDTPKL-DCAQKATOSA-N
MW282.29 g/mol
LogP0.50
Rot. Bonds4

About methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10493133) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10493133
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C(C)=O)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H18O6/c1-7(15)8-5-9-10(13(17)18-2)6-11(8)14(19-3,20-4)12(9)16/h5,9-11H,6H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyMPNGVHNLQDTPKL-DCAQKATOSA-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 (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10493133) is methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(C(C)=O)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is MPNGVHNLQDTPKL-DCAQKATOSA-N. The full InChI is InChI=1S/C14H18O6/c1-7(15)8-5-9-10(13(17)18-2)6-11(8)14(19-3,20-4)12(9)16/h5,9-11H,6H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-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 (1S,2S,4S)-5-acetyl-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10493133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).