diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate

C18H24O5 — CID 134887561

IUPACdiethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2O[C@@H]1C1=C2CCCCCC1
InChIInChI=1S/C18H24O5/c1-3-21-17(19)13-14(18(20)22-4-2)16-12-10-8-6-5-7-9-11(12)15(13)23-16/h15-16H,3-10H2,1-2H3/t15-,16+
InChIKeyKATBHCBQCKQMOC-IYBDPMFKSA-N
MW320.39 g/mol
LogP2.84
Rot. Bonds4

About diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate

diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate (PubChem CID 134887561) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
PubChem CID134887561
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2O[C@@H]1C1=C2CCCCCC1
InChIInChI=1S/C18H24O5/c1-3-21-17(19)13-14(18(20)22-4-2)16-12-10-8-6-5-7-9-11(12)15(13)23-16/h15-16H,3-10H2,1-2H3/t15-,16+
InChIKeyKATBHCBQCKQMOC-IYBDPMFKSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The IUPAC name of diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate (CID 134887561) is diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate.
What is the SMILES notation for diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The canonical SMILES for diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@H]2O[C@@H]1C1=C2CCCCCC1.
What is the InChIKey of diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The InChIKey is KATBHCBQCKQMOC-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-21-17(19)13-14(18(20)22-4-2)16-12-10-8-6-5-7-9-11(12)15(13)23-16/h15-16H,3-10H2,1-2H3/t15-,16+.
What are the key properties of diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate is sourced from PubChem (CID 134887561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).