[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C22H28N2O8 — CID 90767254

IUPAC[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H28N2O8/c25-17-9-10-18(26)23(17)14-15-5-7-16(8-6-15)22(30)31-13-3-1-2-4-21(29)32-24-19(27)11-12-20(24)28/h9-12,15-16,27-28H,1-8,13-14H2
InChIKeyYQLDOKBNFRGRQR-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.69
Rot. Bonds10

About [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 90767254) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID90767254
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H28N2O8/c25-17-9-10-18(26)23(17)14-15-5-7-16(8-6-15)22(30)31-13-3-1-2-4-21(29)32-24-19(27)11-12-20(24)28/h9-12,15-16,27-28H,1-8,13-14H2
InChIKeyYQLDOKBNFRGRQR-UHFFFAOYSA-N
XLogP1.69
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
1-[8-(2,5-Dihydroxypyrrol-1-yl)oxyoctyl]pyrrole-2,5-dione
CID 53838131
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
(2,5-Dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 54028486

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 90767254) is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O.
What is the InChIKey of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is YQLDOKBNFRGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c25-17-9-10-18(26)23(17)14-15-5-7-16(8-6-15)22(30)31-13-3-1-2-4-21(29)32-24-19(27)11-12-20(24)28/h9-12,15-16,27-28H,1-8,13-14H2.
What are the key properties of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).