dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

C16H18O5 — CID 125036203

IUPACdimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C16H18O5/c1-19-13(17)11-9-6-10(12(11)14(18)20-2)16-8-4-3-7(5-8)15(9,16)21-16/h7-10H,3-6H2,1-2H3/t7-,8-,9+,10+,15+,16+/m0/s1
InChIKeyUZHVKNCUSOBTKI-DIJFLKRASA-N
MW290.31 g/mol
LogP1.22
Rot. Bonds2

About dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (PubChem CID 125036203) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
PubChem CID125036203
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namedimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1
InChIInChI=1S/C16H18O5/c1-19-13(17)11-9-6-10(12(11)14(18)20-2)16-8-4-3-7(5-8)15(9,16)21-16/h7-10H,3-6H2,1-2H3/t7-,8-,9+,10+,15+,16+/m0/s1
InChIKeyUZHVKNCUSOBTKI-DIJFLKRASA-N
XLogP1.22
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (CID 125036203) is dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1.
What is the InChIKey of dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The InChIKey is UZHVKNCUSOBTKI-DIJFLKRASA-N. The full InChI is InChI=1S/C16H18O5/c1-19-13(17)11-9-6-10(12(11)14(18)20-2)16-8-4-3-7(5-8)15(9,16)21-16/h7-10H,3-6H2,1-2H3/t7-,8-,9+,10+,15+,16+/m0/s1.
What are the key properties of dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 125036203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).