dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate

C88H92O8 — CID 139052846

IUPACdimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate
SMILESCOC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1.COC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/2C44H46O4/c2*1-33-11-19-37(20-12-33)27-31-43(29-7-9-41(45)47-5,39-23-15-35(3)16-24-39)44(30-8-10-42(46)48-6,40-25-17-36(4)18-26-40)32-28-38-21-13-34(2)14-22-38/h2*11-26H,7-10,29-30H2,1-6H3/t2*43-,44+
InChIKeyURRYJMNSZWBZCK-HPCUIXCJSA-N
MW1277.70 g/mol
LogP17.77
Rot. Bonds22

About dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate

dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate (PubChem CID 139052846) has the molecular formula C88H92O8 and a molecular weight of 1277.70 g/mol. Its IUPAC name is dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate.

Molecular Properties

Compound Namedimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate
PubChem CID139052846
Molecular FormulaC88H92O8
Molecular Weight1277.70 g/mol
Exact Mass1276.68
IUPAC Namedimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate
SMILESCOC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1.COC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/2C44H46O4/c2*1-33-11-19-37(20-12-33)27-31-43(29-7-9-41(45)47-5,39-23-15-35(3)16-24-39)44(30-8-10-42(46)48-6,40-25-17-36(4)18-26-40)32-28-38-21-13-34(2)14-22-38/h2*11-26H,7-10,29-30H2,1-6H3/t2*43-,44+
InChIKeyURRYJMNSZWBZCK-HPCUIXCJSA-N
XLogP17.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.70
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate?
The IUPAC name of dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate (CID 139052846) is dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate.
What is the SMILES notation for dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate?
The canonical SMILES for dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate is COC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1.COC(=O)CCC[C@@](C#Cc1ccc(C)cc1)(c1ccc(C)cc1)[C@](C#Cc1ccc(C)cc1)(CCCC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate?
The InChIKey is URRYJMNSZWBZCK-HPCUIXCJSA-N. The full InChI is InChI=1S/2C44H46O4/c2*1-33-11-19-37(20-12-33)27-31-43(29-7-9-41(45)47-5,39-23-15-35(3)16-24-39)44(30-8-10-42(46)48-6,40-25-17-36(4)18-26-40)32-28-38-21-13-34(2)14-22-38/h2*11-26H,7-10,29-30H2,1-6H3/t2*43-,44+.
What are the key properties of dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate?
dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate has a molecular weight of 1277.70 g/mol, XLogP of 17.77, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S,6R)-5,6-bis(4-methylphenyl)-5,6-bis[2-(4-methylphenyl)ethynyl]decanedioate is sourced from PubChem (CID 139052846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).