ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

C13H18O5 — CID 58392617

IUPACethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCCOC(=O)C12C=C[C@H](CO1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-15-11(14)13-6-5-8(7-16-13)9-10(13)18-12(2,3)17-9/h5-6,8-10H,4,7H2,1-3H3/t8-,9+,10+,13?/m1/s1
InChIKeyNHOUWEJMQVDZDF-GHCQTGNLSA-N
MW254.28 g/mol
LogP1.02
Rot. Bonds2

About ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (PubChem CID 58392617) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
PubChem CID58392617
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCCOC(=O)C12C=C[C@H](CO1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-15-11(14)13-6-5-8(7-16-13)9-10(13)18-12(2,3)17-9/h5-6,8-10H,4,7H2,1-3H3/t8-,9+,10+,13?/m1/s1
InChIKeyNHOUWEJMQVDZDF-GHCQTGNLSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate 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 ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The IUPAC name of ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (CID 58392617) is ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The canonical SMILES for ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is CCOC(=O)C12C=C[C@H](CO1)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The InChIKey is NHOUWEJMQVDZDF-GHCQTGNLSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-15-11(14)13-6-5-8(7-16-13)9-10(13)18-12(2,3)17-9/h5-6,8-10H,4,7H2,1-3H3/t8-,9+,10+,13?/m1/s1.
What are the key properties of ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is sourced from PubChem (CID 58392617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).