ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate

C19H26O3 — CID 135067999

IUPACethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCC2)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C19H26O3/c1-2-22-19(21)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)18(17)20/h11-13,15-16H,2-10H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKeyLHCAMEIRPQVISQ-OCVGTWLNSA-N
MW302.41 g/mol
LogP3.67
Rot. Bonds3

About ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate

ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (PubChem CID 135067999) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
PubChem CID135067999
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nameethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCC2)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C19H26O3/c1-2-22-19(21)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)18(17)20/h11-13,15-16H,2-10H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKeyLHCAMEIRPQVISQ-OCVGTWLNSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 122387210
ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate
CID 65020758
ethyl 2-cyclopentyl-4-ethyl-1,3-oxazole-5-carboxylate
CID 104842750
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 59847803
ethyl 5-cyclopentyl-1,2,4-oxadiazole-3-carboxylate
CID 63379547
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (CID 135067999) is ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is CCOC(=O)C1=C(C2CCCCC2)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The InChIKey is LHCAMEIRPQVISQ-OCVGTWLNSA-N. The full InChI is InChI=1S/C19H26O3/c1-2-22-19(21)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)18(17)20/h11-13,15-16H,2-10H2,1H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is sourced from PubChem (CID 135067999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).