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

C56H88N2O10 — CID 124823047

IUPACtetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-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(OC)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C56H88N2O10/c1-7-11-15-19-23-27-39-65-53(59)47-49(43-31-35-45(63-5)36-32-43)57-52(56(62)68-42-30-26-22-18-14-10-4)48(54(60)66-40-28-24-20-16-12-8-2)50(44-33-37-46(64-6)38-34-44)58(57)51(47)55(61)67-41-29-25-21-17-13-9-3/h31-38,47-52H,7-30,39-42H2,1-6H3/t47-,48-,49+,50+,51-,52+/m0/s1
InChIKeyHLONWFCECZVJJM-YPYOJBSPSA-N
MW949.32 g/mol
LogP12.62
Rot. Bonds36

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

tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (PubChem CID 124823047) has the molecular formula C56H88N2O10 and a molecular weight of 949.32 g/mol. Its IUPAC name is tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
PubChem CID124823047
Molecular FormulaC56H88N2O10
Molecular Weight949.32 g/mol
Exact Mass948.64
IUPAC Nametetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-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(OC)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C56H88N2O10/c1-7-11-15-19-23-27-39-65-53(59)47-49(43-31-35-45(63-5)36-32-43)57-52(56(62)68-42-30-26-22-18-14-10-4)48(54(60)66-40-28-24-20-16-12-8-2)50(44-33-37-46(64-6)38-34-44)58(57)51(47)55(61)67-41-29-25-21-17-13-9-3/h31-38,47-52H,7-30,39-42H2,1-6H3/t47-,48-,49+,50+,51-,52+/m0/s1
InChIKeyHLONWFCECZVJJM-YPYOJBSPSA-N
XLogP12.62
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.32
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124824615
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
dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate
CID 124822055
icosyl 4-methoxybenzoate
CID 71438594
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
CID 6422497
pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986876
1-methoxy-4-tetradecoxybenzene
CID 91712423
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216

Frequently Asked Questions

What is the IUPAC name of tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The IUPAC name of tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (CID 124823047) is tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-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,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-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(OC)cc3)[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)OCCCCCCCC)N2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The InChIKey is HLONWFCECZVJJM-YPYOJBSPSA-N. The full InChI is InChI=1S/C56H88N2O10/c1-7-11-15-19-23-27-39-65-53(59)47-49(43-31-35-45(63-5)36-32-43)57-52(56(62)68-42-30-26-22-18-14-10-4)48(54(60)66-40-28-24-20-16-12-8-2)50(44-33-37-46(64-6)38-34-44)58(57)51(47)55(61)67-41-29-25-21-17-13-9-3/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,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate has a molecular weight of 949.32 g/mol, XLogP of 12.62, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 124823047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).