methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate

C15H20O5 — CID 11185102

IUPACmethyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC=C(C)[C@@H]1C[C@@H]2C=C(C(=O)OC)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O5/c1-8(2)10-6-9-7-11(14(17)18-3)12(10)13(16)15(9,19-4)20-5/h7,9-10,12H,1,6H2,2-5H3/t9-,10+,12+/m1/s1
InChIKeyTYAOMUTULLVGFJ-SCVCMEIPSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds4

About methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 11185102) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID11185102
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC=C(C)[C@@H]1C[C@@H]2C=C(C(=O)OC)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O5/c1-8(2)10-6-9-7-11(14(17)18-3)12(10)13(16)15(9,19-4)20-5/h7,9-10,12H,1,6H2,2-5H3/t9-,10+,12+/m1/s1
InChIKeyTYAOMUTULLVGFJ-SCVCMEIPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 11185102) is methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate is C=C(C)[C@@H]1C[C@@H]2C=C(C(=O)OC)[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is TYAOMUTULLVGFJ-SCVCMEIPSA-N. The full InChI is InChI=1S/C15H20O5/c1-8(2)10-6-9-7-11(14(17)18-3)12(10)13(16)15(9,19-4)20-5/h7,9-10,12H,1,6H2,2-5H3/t9-,10+,12+/m1/s1.
What are the key properties of methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[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 (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11185102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).