methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C18H18O2 — CID 134999542

IUPACmethyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](/C=C/c2ccccc2)C2C=C[C@@H]1C2
InChIInChI=1S/C18H18O2/c1-20-18(19)17-12-15(14-9-10-16(17)11-14)8-7-13-5-3-2-4-6-13/h2-10,12,14-16H,11H2,1H3/b8-7+/t14?,15-,16-/m1/s1
InChIKeyJTKKAHUZIOBTPK-HZJOTGAYSA-N
MW266.34 g/mol
LogP3.62
Rot. Bonds3

About methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate

methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 134999542) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID134999542
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namemethyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](/C=C/c2ccccc2)C2C=C[C@@H]1C2
InChIInChI=1S/C18H18O2/c1-20-18(19)17-12-15(14-9-10-16(17)11-14)8-7-13-5-3-2-4-6-13/h2-10,12,14-16H,11H2,1H3/b8-7+/t14?,15-,16-/m1/s1
InChIKeyJTKKAHUZIOBTPK-HZJOTGAYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate with MolForge

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Related Compounds

Benzenepropanoic acid, 3,7-dimethylocta-2,6-dienyl ester
CID 5366045
Terpinyl cinnamate
CID 20838599
4-hydroxy-3-(3-methyl-1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688006
6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
CID 54680835
4-hydroxy-3-(1-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
CID 54680844
dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 22001150
3-(4-Fluoro-phenyl)-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449972
Methyl 2-(biphenyl-4-yl)cyclohept-1-enecarboxylate
CID 44429226
Methyl 2-benzylprop-2-enoate
CID 575761
alpha-Terpinyl cinnamate
CID 6435837
Neryl 3-phenylpropanoate
CID 118720724

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 134999542) is methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate is COC(=O)C1=C[C@@H](/C=C/c2ccccc2)C2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is JTKKAHUZIOBTPK-HZJOTGAYSA-N. The full InChI is InChI=1S/C18H18O2/c1-20-18(19)17-12-15(14-9-10-16(17)11-14)8-7-13-5-3-2-4-6-13/h2-10,12,14-16H,11H2,1H3/b8-7+/t14?,15-,16-/m1/s1.
What are the key properties of methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-4-[(E)-2-phenylethenyl]bicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 134999542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).