dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C33H30O4 — CID 139192255

IUPACdimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@](c3ccc(C)cc3)(C(C#Cc3ccc(C)cc3)=C2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C33H30O4/c1-21-10-14-23(15-11-21)16-19-27-28(24-8-6-5-7-9-24)26-20-33(27,25-17-12-22(2)13-18-25)30(32(35)37-4)29(26)31(34)36-3/h5-15,17-18,26,29-30H,20H2,1-4H3/t26-,29-,30+,33-/m1/s1
InChIKeyTWFRJHUNAKSFEI-LBQRHCPBSA-N
MW490.60 g/mol
LogP5.66
Rot. Bonds4

About dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 139192255) has the molecular formula C33H30O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID139192255
Molecular FormulaC33H30O4
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Namedimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@](c3ccc(C)cc3)(C(C#Cc3ccc(C)cc3)=C2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C33H30O4/c1-21-10-14-23(15-11-21)16-19-27-28(24-8-6-5-7-9-24)26-20-33(27,25-17-12-22(2)13-18-25)30(32(35)37-4)29(26)31(34)36-3/h5-15,17-18,26,29-30H,20H2,1-4H3/t26-,29-,30+,33-/m1/s1
InChIKeyTWFRJHUNAKSFEI-LBQRHCPBSA-N
XLogP5.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

Methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155608132
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
Dimethyl 7-(diphenylmethylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
CID 421866
trans-diethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
CID 156773064
trans-dimethyl (1R,2R)-4-ethyl-4-(3-fluoro-4-phenylphenyl)cyclopentane-1,2-dicarboxylate
CID 156773067
Dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14357276
Dimethyl tricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9,10-dicarboxylate
CID 134982506
Methyl (1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl)acetate
CID 139037311
dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate
CID 139052846
dimethyl (1R,4R)-5-(4-methylphenyl)-1-phenyl-6-(2-phenylethynyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 139192254
dimethyl (1S,2S,3S,4R)-1,5-bis(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 139192256
Methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate
CID 162402016

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 139192255) is dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@](c3ccc(C)cc3)(C(C#Cc3ccc(C)cc3)=C2c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is TWFRJHUNAKSFEI-LBQRHCPBSA-N. The full InChI is InChI=1S/C33H30O4/c1-21-10-14-23(15-11-21)16-19-27-28(24-8-6-5-7-9-24)26-20-33(27,25-17-12-22(2)13-18-25)30(32(35)37-4)29(26)31(34)36-3/h5-15,17-18,26,29-30H,20H2,1-4H3/t26-,29-,30+,33-/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 139192255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).