tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate

C56H88N2O8 — CID 124817295

IUPACtetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCCCCCC)N2[C@H](c3ccc(C)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C56H88N2O8/c1-7-11-15-19-23-27-39-63-53(59)47-49(45-35-31-43(5)32-36-45)57-52(56(62)66-42-30-26-22-18-14-10-4)48(54(60)64-40-28-24-20-16-12-8-2)50(46-37-33-44(6)34-38-46)58(57)51(47)55(61)65-41-29-25-21-17-13-9-3/h31-38,47-52H,7-30,39-42H2,1-6H3/t47-,48-,49+,50+,51-,52+/m0/s1
InChIKeyYOKDOIQAKFBAJV-YPYOJBSPSA-N
MW917.33 g/mol
LogP13.22
Rot. Bonds34

About tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate

tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (PubChem CID 124817295) has the molecular formula C56H88N2O8 and a molecular weight of 917.33 g/mol. Its IUPAC name is tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
PubChem CID124817295
Molecular FormulaC56H88N2O8
Molecular Weight917.33 g/mol
Exact Mass916.65
IUPAC Nametetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCCCCCC)N2[C@H](c3ccc(C)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C56H88N2O8/c1-7-11-15-19-23-27-39-63-53(59)47-49(45-35-31-43(5)32-36-45)57-52(56(62)66-42-30-26-22-18-14-10-4)48(54(60)64-40-28-24-20-16-12-8-2)50(46-37-33-44(6)34-38-46)58(57)51(47)55(61)65-41-29-25-21-17-13-9-3/h31-38,47-52H,7-30,39-42H2,1-6H3/t47-,48-,49+,50+,51-,52+/m0/s1
InChIKeyYOKDOIQAKFBAJV-YPYOJBSPSA-N
XLogP13.22
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.33
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The IUPAC name of tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (CID 124817295) is tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate is CCCCCCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCCCCCC)N2[C@H](c3ccc(C)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The InChIKey is YOKDOIQAKFBAJV-YPYOJBSPSA-N. The full InChI is InChI=1S/C56H88N2O8/c1-7-11-15-19-23-27-39-63-53(59)47-49(45-35-31-43(5)32-36-45)57-52(56(62)66-42-30-26-22-18-14-10-4)48(54(60)64-40-28-24-20-16-12-8-2)50(46-37-33-44(6)34-38-46)58(57)51(47)55(61)65-41-29-25-21-17-13-9-3/h31-38,47-52H,7-30,39-42H2,1-6H3/t47-,48-,49+,50+,51-,52+/m0/s1.
What are the key properties of tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate has a molecular weight of 917.33 g/mol, XLogP of 13.22, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 124817295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).