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

C14H18O3 — CID 135069663

IUPACethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C14H18O3/c1-3-17-14(16)11-7(2)10-8-4-5-9(6-8)12(10)13(11)15/h8-10,12H,3-6H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyUMUVRYDHNFORBT-FYLLDIAZSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds2

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

ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (PubChem CID 135069663) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
PubChem CID135069663
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C14H18O3/c1-3-17-14(16)11-7(2)10-8-4-5-9(6-8)12(10)13(11)15/h8-10,12H,3-6H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyUMUVRYDHNFORBT-FYLLDIAZSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
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-methyl-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-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135067999
ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 122387210
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
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
CID 131858485
ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
CID 15721679

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (CID 135069663) is ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is CCOC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The InChIKey is UMUVRYDHNFORBT-FYLLDIAZSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)11-7(2)10-8-4-5-9(6-8)12(10)13(11)15/h8-10,12H,3-6H2,1-2H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.11, 2 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-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is sourced from PubChem (CID 135069663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).