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

C16H22O5 — CID 101409343

IUPACdimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
SMILESCCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C16H22O5/c1-4-21-16-6-5-12(16)11-9-15(13(17)19-2,14(18)20-3)7-10(11)8-16/h8,11-12H,4-7,9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyXJMSSAUUVYMBRV-HWWQOWPSSA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds4

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

dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate (PubChem CID 101409343) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
PubChem CID101409343
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
SMILESCCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C16H22O5/c1-4-21-16-6-5-12(16)11-9-15(13(17)19-2,14(18)20-3)7-10(11)8-16/h8,11-12H,4-7,9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyXJMSSAUUVYMBRV-HWWQOWPSSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
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,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate (CID 101409343) is dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate is CCO[C@]12C=C3CC(C(=O)OC)(C(=O)OC)C[C@@H]3[C@H]1CC2.
What is the InChIKey of dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
The InChIKey is XJMSSAUUVYMBRV-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-21-16-6-5-12(16)11-9-15(13(17)19-2,14(18)20-3)7-10(11)8-16/h8,11-12H,4-7,9H2,1-3H3/t11-,12+,16+/m0/s1.
What are the key properties of dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate?
dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate is sourced from PubChem (CID 101409343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).