dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate

C17H24O5 — CID 135006955

IUPACdimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
SMILESCCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C17H24O5/c1-5-22-17-7-6-12(17)15(2)10-16(13(18)20-3,14(19)21-4)8-11(15)9-17/h9,12H,5-8,10H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyILKDFYUAYAMZDW-ISTRZQFTSA-N
MW308.37 g/mol
LogP2.24
Rot. Bonds4

About dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate

dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate (PubChem CID 135006955) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
PubChem CID135006955
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
SMILESCCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C17H24O5/c1-5-22-17-7-6-12(17)15(2)10-16(13(18)20-3,14(19)21-4)8-11(15)9-17/h9,12H,5-8,10H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyILKDFYUAYAMZDW-ISTRZQFTSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate (CID 135006955) is dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate is CCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)[C@H]1CC2.
What is the InChIKey of dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The InChIKey is ILKDFYUAYAMZDW-ISTRZQFTSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-22-17-7-6-12(17)15(2)10-16(13(18)20-3,14(19)21-4)8-11(15)9-17/h9,12H,5-8,10H2,1-4H3/t12-,15+,17-/m1/s1.
What are the key properties of dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate is sourced from PubChem (CID 135006955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).