[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C21H21N3O17 — CID 137436145

About [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 137436145) has the molecular formula C21H21N3O17 and a molecular weight of 587.40 g/mol. Its IUPAC name is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 137436145
• Molecular Formula: C21H21N3O17
• Molecular Weight: 587.40 g/mol
• Exact Mass: 587.09
• IUPAC Name: [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: O=C(OCC1OCC(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C21H21N3O17/c25-11-1-2-12(26)22(11)39-19(32)36-8-10-18(38-21(34)41-24-15(29)5-6-16(24)30)17(31)9(7-35-10)37-20(33)40-23-13(27)3-4-14(23)28/h9-10,17-18,31H,1-8H2
• InChIKey: OTIVIXYCYARPOE-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 248.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.40
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 137436145) is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is O=C(OCC1OCC(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is OTIVIXYCYARPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O17/c25-11-1-2-12(26)22(11)39-19(32)36-8-10-18(38-21(34)41-24-15(29)5-6-16(24)30)17(31)9(7-35-10)37-20(33)40-23-13(27)3-4-14(23)28/h9-10,17-18,31H,1-8H2.

What are the key properties of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 587.40 g/mol, XLogP of -1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 137436145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).