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

C22H30N2O8 — CID 123753393

IUPAC[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(Cn2c(O)ccc2O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H30N2O8/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/h9-12,15-16,25-28H,1-8,13-14H2
InChIKeyGTAJABHPMQGWKL-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.68
Rot. Bonds10

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

[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123753393) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123753393
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(Cn2c(O)ccc2O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H30N2O8/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/h9-12,15-16,25-28H,1-8,13-14H2
InChIKeyGTAJABHPMQGWKL-UHFFFAOYSA-N
XLogP2.68
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 123844956
(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 123522458
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;methane
CID 143845139
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 123753393) is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(CCCCCOC(=O)C1CCC(Cn2c(O)ccc2O)CC1)On1c(O)ccc1O.
What is the InChIKey of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is GTAJABHPMQGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/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/h9-12,15-16,25-28H,1-8,13-14H2.
What are the key properties of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123753393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).