ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate

C14H18O3 — CID 10609740

IUPACethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate
SMILESCCOC(=O)C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-2-17-12(16)7-10-6-11(15)14-9-4-3-8(5-9)13(10)14/h3-4,8-10,13-14H,2,5-7H2,1H3/t8-,9+,10+,13+,14-/m1/s1
InChIKeyCPJWXJFSMCTKRM-SJPOPJSGSA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate

ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate (PubChem CID 10609740) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate
PubChem CID10609740
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate
SMILESCCOC(=O)C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-2-17-12(16)7-10-6-11(15)14-9-4-3-8(5-9)13(10)14/h3-4,8-10,13-14H,2,5-7H2,1H3/t8-,9+,10+,13+,14-/m1/s1
InChIKeyCPJWXJFSMCTKRM-SJPOPJSGSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate with MolForge

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
[(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 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 53804604
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
CID 171118572
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
CID 171118573
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, ethyl ester, endo-
CID 548790
Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate (CID 10609740) is ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate is CCOC(=O)C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate?
The InChIKey is CPJWXJFSMCTKRM-SJPOPJSGSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-17-12(16)7-10-6-11(15)14-9-4-3-8(5-9)13(10)14/h3-4,8-10,13-14H,2,5-7H2,1H3/t8-,9+,10+,13+,14-/m1/s1.
What are the key properties of ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate?
ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate has a molecular weight of 234.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate is sourced from PubChem (CID 10609740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).