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

C34H32O4 — CID 139192256

IUPACdimethyl (1S,2S,3S,4R)-1,5-bis(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]bicyclo[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)=C2c2ccc(C)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C34H32O4/c1-21-6-12-24(13-7-21)14-19-28-29(25-15-8-22(2)9-16-25)27-20-34(28,26-17-10-23(3)11-18-26)31(33(36)38-5)30(27)32(35)37-4/h6-13,15-18,27,30-31H,20H2,1-5H3/t27-,30-,31+,34-/m0/s1
InChIKeyFAQXGVUTFJSTEC-VITPZRMMSA-N
MW504.63 g/mol
LogP5.97
Rot. Bonds4

About 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

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 (PubChem CID 139192256) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4R)-1,5-bis(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID139192256
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Namedimethyl (1S,2S,3S,4R)-1,5-bis(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]bicyclo[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)=C2c2ccc(C)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C34H32O4/c1-21-6-12-24(13-7-21)14-19-28-29(25-15-8-22(2)9-16-25)27-20-34(28,26-17-10-23(3)11-18-26)31(33(36)38-5)30(27)32(35)37-4/h6-13,15-18,27,30-31H,20H2,1-5H3/t27-,30-,31+,34-/m0/s1
InChIKeyFAQXGVUTFJSTEC-VITPZRMMSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H]2C[C@](c3ccc(C)cc3)(C(C#Cc3ccc(C)cc3)=C2c2ccc(C)cc2)[C@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is FAQXGVUTFJSTEC-VITPZRMMSA-N. The full InChI is InChI=1S/C34H32O4/c1-21-6-12-24(13-7-21)14-19-28-29(25-15-8-22(2)9-16-25)27-20-34(28,26-17-10-23(3)11-18-26)31(33(36)38-5)30(27)32(35)37-4/h6-13,15-18,27,30-31H,20H2,1-5H3/t27-,30-,31+,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139192256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).