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

C15H20O7 — CID 10892330

IUPACdimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@]2(C)C(=O)OC
InChIInChI=1S/C15H20O7/c1-14(13(18)20-3)7-10-8(12(17)19-2)6-9(14)11(16)15(10,21-4)22-5/h6,9-10H,7H2,1-5H3/t9-,10+,14+/m1/s1
InChIKeyAEWHYDKQNQHNMJ-BFVZDQMLSA-N
MW312.32 g/mol
LogP0.47
Rot. Bonds4

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

dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (PubChem CID 10892330) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
PubChem CID10892330
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namedimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@]2(C)C(=O)OC
InChIInChI=1S/C15H20O7/c1-14(13(18)20-3)7-10-8(12(17)19-2)6-9(14)11(16)15(10,21-4)22-5/h6,9-10H,7H2,1-5H3/t9-,10+,14+/m1/s1
InChIKeyAEWHYDKQNQHNMJ-BFVZDQMLSA-N
XLogP0.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (CID 10892330) is dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is COC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@]2(C)C(=O)OC.
What is the InChIKey of dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The InChIKey is AEWHYDKQNQHNMJ-BFVZDQMLSA-N. The full InChI is InChI=1S/C15H20O7/c1-14(13(18)20-3)7-10-8(12(17)19-2)6-9(14)11(16)15(10,21-4)22-5/h6,9-10H,7H2,1-5H3/t9-,10+,14+/m1/s1.
What are the key properties of dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is sourced from PubChem (CID 10892330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).