1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C17H19NO9S — CID 90885152

IUPAC1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H19NO9S/c19-12-5-6-13(20)11(12)7-9-1-3-10(4-2-9)17(23)27-18-15(21)8-14(16(18)22)28(24,25)26/h5-6,8-11,21-22H,1-4,7H2,(H,24,25,26)
InChIKeyYEAOSHNJANOTMV-UHFFFAOYSA-N
MW413.40 g/mol
LogP0.62
Rot. Bonds5

About 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90885152) has the molecular formula C17H19NO9S and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID90885152
Molecular FormulaC17H19NO9S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H19NO9S/c19-12-5-6-13(20)11(12)7-9-1-3-10(4-2-9)17(23)27-18-15(21)8-14(16(18)22)28(24,25)26/h5-6,8-11,21-22H,1-4,7H2,(H,24,25,26)
InChIKeyYEAOSHNJANOTMV-UHFFFAOYSA-N
XLogP0.62
TPSA160.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
CID 54007026
CID 54007026
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
14-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 57289590
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90866612
[2,5-Dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 90944585
(2,5-Dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 91037328
1-[4-[(2,5-Dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91571563
(2,5-Dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 123151174
2,5-Dihydroxy-1-(8-oxononanoyloxy)pyrrole-3-sulfonic acid
CID 123161989
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 123767686

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90885152) is 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(CC2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is YEAOSHNJANOTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO9S/c19-12-5-6-13(20)11(12)7-9-1-3-10(4-2-9)17(23)27-18-15(21)8-14(16(18)22)28(24,25)26/h5-6,8-11,21-22H,1-4,7H2,(H,24,25,26).
What are the key properties of 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 413.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90885152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).