ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C25H28O2S — CID 102154734

IUPACethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(CCCSc2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H28O2S/c1-2-27-24(26)25(16-9-17-28-22-12-7-4-8-13-22)21-15-14-20(18-21)23(25)19-10-5-3-6-11-19/h3-8,10-15,20-21,23H,2,9,16-18H2,1H3/t20-,21+,23-,25+/m0/s1
InChIKeyGAOFVYJPJDCUFT-PLRSXRBSSA-N
MW392.56 g/mol
LogP6.10
Rot. Bonds8

About ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102154734) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102154734
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Nameethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@]1(CCCSc2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H28O2S/c1-2-27-24(26)25(16-9-17-28-22-12-7-4-8-13-22)21-15-14-20(18-21)23(25)19-10-5-3-6-11-19/h3-8,10-15,20-21,23H,2,9,16-18H2,1H3/t20-,21+,23-,25+/m0/s1
InChIKeyGAOFVYJPJDCUFT-PLRSXRBSSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate
CID 18722877
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102154734) is ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@]1(CCCSc2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GAOFVYJPJDCUFT-PLRSXRBSSA-N. The full InChI is InChI=1S/C25H28O2S/c1-2-27-24(26)25(16-9-17-28-22-12-7-4-8-13-22)21-15-14-20(18-21)23(25)19-10-5-3-6-11-19/h3-8,10-15,20-21,23H,2,9,16-18H2,1H3/t20-,21+,23-,25+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 392.56 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102154734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).