1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid

C16H18N2O9S — CID 54080292

IUPAC1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid
SMILESCOC(=O)C1(n2c(O)cc(N3C(=O)C=C(S(=O)(=O)O)C3=O)c2O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c1-27-15(23)16(5-3-2-4-6-16)18-12(20)7-9(13(18)21)17-11(19)8-10(14(17)22)28(24,25)26/h7-8,20-21H,2-6H2,1H3,(H,24,25,26)
InChIKeyRBLMRCKECGJZRT-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.38
Rot. Bonds4

About 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid

1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid (PubChem CID 54080292) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid
PubChem CID54080292
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid
SMILESCOC(=O)C1(n2c(O)cc(N3C(=O)C=C(S(=O)(=O)O)C3=O)c2O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c1-27-15(23)16(5-3-2-4-6-16)18-12(20)7-9(13(18)21)17-11(19)8-10(14(17)22)28(24,25)26/h7-8,20-21H,2-6H2,1H3,(H,24,25,26)
InChIKeyRBLMRCKECGJZRT-UHFFFAOYSA-N
XLogP0.38
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2,5-Dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90915929

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid?
The IUPAC name of 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid (CID 54080292) is 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid?
The canonical SMILES for 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid is COC(=O)C1(n2c(O)cc(N3C(=O)C=C(S(=O)(=O)O)C3=O)c2O)CCCCC1.
What is the InChIKey of 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid?
The InChIKey is RBLMRCKECGJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c1-27-15(23)16(5-3-2-4-6-16)18-12(20)7-9(13(18)21)17-11(19)8-10(14(17)22)28(24,25)26/h7-8,20-21H,2-6H2,1H3,(H,24,25,26).
What are the key properties of 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid?
1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid has a molecular weight of 414.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dihydroxy-1-(1-methoxycarbonylcyclohexyl)pyrrol-3-yl]-2,5-dioxopyrrole-3-sulfonic acid is sourced from PubChem (CID 54080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).