ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

C13H14O3 — CID 58635903

IUPACethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11?,13-/m1/s1
InChIKeyZYKKBCZKDGUTCM-ZJYAODSZSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds2

About ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (PubChem CID 58635903) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
PubChem CID58635903
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11?,13-/m1/s1
InChIKeyZYKKBCZKDGUTCM-ZJYAODSZSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl nadic anhydride
CID 32802
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(1S,2S,5S,6S,8R)-2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl]methyl 2-methylpropanoate
CID 163190109
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
Ethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 12949034
5-Oxotricyclo[5,2,1,0 2,6]deca-3,8-diene-2-carboxylic acid
CID 13621228
Butyl-3,6-methylen-1,2,3,6-tetrahydro-phthalsaureanhydrid
CID 54423123
endo-1-Methyl-5-norbornene-2,3-dicarboxylic acid anhydride
CID 98112289
4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-3a,7a-dimethyl-, (3aalpha,4alpha,7alpha,7aalpha)-
CID 548674

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The IUPAC name of ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (CID 58635903) is ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is CCOC(=O)[C@@]12C=CC(=O)C1C1C=CC2C1.
What is the InChIKey of ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The InChIKey is ZYKKBCZKDGUTCM-ZJYAODSZSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-12(15)13-6-5-10(14)11(13)8-3-4-9(13)7-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11?,13-/m1/s1.
What are the key properties of ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is sourced from PubChem (CID 58635903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).