[2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C16H18N2O9S — CID 90944585

About [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 90944585) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• PubChem CID: 90944585
• Molecular Formula: C16H18N2O9S
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.07
• IUPAC Name: [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• SMILES: O=C(On1c(O)cc(SOOO)c1O)C1CCC(CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24/h5-7,9-10,21-22,24H,1-4,8H2
• InChIKey: UROYAYMLDKZJNL-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 147.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The IUPAC name of [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 90944585) is [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(On1c(O)cc(SOOO)c1O)C1CCC(CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The InChIKey is UROYAYMLDKZJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24/h5-7,9-10,21-22,24H,1-4,8H2.

What are the key properties of [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

[2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90944585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).