dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C26H26O5 — CID 71602165

IUPACdimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[C@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H26O5/c1-30-24(28)22-19-13-14-20(16-19)26(22,25(29)31-2)21(15-17-9-5-3-6-10-17)23(27)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/t19-,20+,21+,22+,26+/m0/s1
InChIKeyGPXBMWDRTDKGMZ-QEYAQHABSA-N
MW418.49 g/mol
LogP3.88
Rot. Bonds7

About dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 71602165) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID71602165
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Namedimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[C@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H26O5/c1-30-24(28)22-19-13-14-20(16-19)26(22,25(29)31-2)21(15-17-9-5-3-6-10-17)23(27)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/t19-,20+,21+,22+,26+/m0/s1
InChIKeyGPXBMWDRTDKGMZ-QEYAQHABSA-N
XLogP3.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Ethyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 1897716
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
Methyl 5-oxo-2,3,5-triphenylpentanoate
CID 302448
2-(2-Oxo-2-phenylethyl) 3-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 3367701
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
Methyl 2-[2-(2,2-diphenylethylidene)-3-oxocyclopentyl]acetate
CID 145986623
Methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155608132
Methyl 4-oxo-2,4-diphenylbutanoate
CID 219623
4,4'-Methylenebis(methyl 3-benzoylpropionate)
CID 281269

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 71602165) is dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@]1(C(=O)OC)[C@H](Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is GPXBMWDRTDKGMZ-QEYAQHABSA-N. The full InChI is InChI=1S/C26H26O5/c1-30-24(28)22-19-13-14-20(16-19)26(22,25(29)31-2)21(15-17-9-5-3-6-10-17)23(27)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/t19-,20+,21+,22+,26+/m0/s1.
What are the key properties of dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4R)-2-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 71602165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).