(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

C18H21NO8S — CID 91037328

IUPAC(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O
InChIInChI=1S/C18H21NO8S/c1-28(25,26)15-9-16(22)19(17(15)23)27-18(24)11-4-2-10(3-5-11)8-12-13(20)6-7-14(12)21/h6-7,9-12,22-23H,2-5,8H2,1H3
InChIKeyMGTQGWQSGFYOTO-UHFFFAOYSA-N
MW411.43 g/mol
LogP0.78
Rot. Bonds5

About (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 91037328) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID91037328
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O
InChIInChI=1S/C18H21NO8S/c1-28(25,26)15-9-16(22)19(17(15)23)27-18(24)11-4-2-10(3-5-11)8-12-13(20)6-7-14(12)21/h6-7,9-12,22-23H,2-5,8H2,1H3
InChIKeyMGTQGWQSGFYOTO-UHFFFAOYSA-N
XLogP0.78
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-[4-[(2,5-Dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90885152
(2,5-Dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
CID 123151174
(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 (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (CID 91037328) is (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is CS(=O)(=O)c1cc(O)n(OC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)c1O.
What is the InChIKey of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is MGTQGWQSGFYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-28(25,26)15-9-16(22)19(17(15)23)27-18(24)11-4-2-10(3-5-11)8-12-13(20)6-7-14(12)21/h6-7,9-12,22-23H,2-5,8H2,1H3.
What are the key properties of (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3-methylsulfonylpyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91037328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).