(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C₁₈H₂₀N₂O₉ — CID 123705414

About (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123705414) has the molecular formula C₁₈H₂₀N₂O₉ and a molecular weight of 408.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• PubChem CID: 123705414
• Molecular Formula: C₁₈H₂₀N₂O₉
• Molecular Weight: 408.36 g/mol
• Exact Mass: 408.12
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• SMILES: O=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O
• InChI: InChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-8,11-12,23-24H,1-4,9-10H2
• InChIKey: OMIVYTHXZCQRIW-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 144.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.36
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 123705414) is (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The InChIKey is OMIVYTHXZCQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-8,11-12,23-24H,1-4,9-10H2.

What are the key properties of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 408.36 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123705414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123705414 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.