methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate

C15H20O5 — CID 101348295

IUPACmethyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC/C=C/[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O5/c1-5-6-9-7-12-11(14(17)18-2)8-10(9)13(16)15(12,19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t9-,10-,12-/m1/s1
InChIKeyFCIZGYOCRHUIQX-QNHXQELRSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds4

About methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 101348295) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID101348295
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC/C=C/[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O5/c1-5-6-9-7-12-11(14(17)18-2)8-10(9)13(16)15(12,19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t9-,10-,12-/m1/s1
InChIKeyFCIZGYOCRHUIQX-QNHXQELRSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 101348295) is methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate is C/C=C/[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is FCIZGYOCRHUIQX-QNHXQELRSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-6-9-7-12-11(14(17)18-2)8-10(9)13(16)15(12,19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t9-,10-,12-/m1/s1.
What are the key properties of methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 101348295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).