4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate

C40H42O24 — CID 89148627

IUPAC4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate
SMILESO=C(CCC(=O)OC1C(=O)CCC1=O)OCC(OC(=O)CCC(=O)OC1C(=O)CCC1=O)C(COC(=O)CCC(=O)OC1C(=O)CCC1=O)OC(=O)CCC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C40H42O24/c41-19-1-2-20(42)37(19)61-33(53)11-9-29(49)57-17-27(59-31(51)13-15-35(55)63-39-23(45)5-6-24(39)46)28(60-32(52)14-16-36(56)64-40-25(47)7-8-26(40)48)18-58-30(50)10-12-34(54)62-38-21(43)3-4-22(38)44/h27-28,37-40H,1-18H2
InChIKeyJKEJHPMKTWASHI-UHFFFAOYSA-N
MW906.75 g/mol
LogP-1.61
Rot. Bonds23

About 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate

4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate (PubChem CID 89148627) has the molecular formula C40H42O24 and a molecular weight of 906.75 g/mol. Its IUPAC name is 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate
PubChem CID89148627
Molecular FormulaC40H42O24
Molecular Weight906.75 g/mol
Exact Mass906.21
IUPAC Name4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate
SMILESO=C(CCC(=O)OC1C(=O)CCC1=O)OCC(OC(=O)CCC(=O)OC1C(=O)CCC1=O)C(COC(=O)CCC(=O)OC1C(=O)CCC1=O)OC(=O)CCC(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C40H42O24/c41-19-1-2-20(42)37(19)61-33(53)11-9-29(49)57-17-27(59-31(51)13-15-35(55)63-39-23(45)5-6-24(39)46)28(60-32(52)14-16-36(56)64-40-25(47)7-8-26(40)48)18-58-30(50)10-12-34(54)62-38-21(43)3-4-22(38)44/h27-28,37-40H,1-18H2
InChIKeyJKEJHPMKTWASHI-UHFFFAOYSA-N
XLogP-1.61
TPSA346.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.75
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 139373145
1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
CID 118684708
CID 87647734
CID 87647734
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
CID 165430026
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate
CID 87404747
[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
CID 154935821
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
CID 158409674
[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
CID 54500503

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate?
The IUPAC name of 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate (CID 89148627) is 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate?
The canonical SMILES for 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate is O=C(CCC(=O)OC1C(=O)CCC1=O)OCC(OC(=O)CCC(=O)OC1C(=O)CCC1=O)C(COC(=O)CCC(=O)OC1C(=O)CCC1=O)OC(=O)CCC(=O)OC1C(=O)CCC1=O.
What is the InChIKey of 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate?
The InChIKey is JKEJHPMKTWASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O24/c41-19-1-2-20(42)37(19)61-33(53)11-9-29(49)57-17-27(59-31(51)13-15-35(55)63-39-23(45)5-6-24(39)46)28(60-32(52)14-16-36(56)64-40-25(47)7-8-26(40)48)18-58-30(50)10-12-34(54)62-38-21(43)3-4-22(38)44/h27-28,37-40H,1-18H2.
What are the key properties of 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate?
4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate has a molecular weight of 906.75 g/mol, XLogP of -1.61, 23 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate is sourced from PubChem (CID 89148627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).