[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C22H23N3O18 — CID 58361430

IUPAC[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O18/c1-36-19-18(40-22(35)43-25-14(30)6-7-15(25)31)16(32)17(39-21(34)42-24-12(28)4-5-13(24)29)9(38-19)8-37-20(33)41-23-10(26)2-3-11(23)27/h9,16-19,32H,2-8H2,1H3
InChIKeyMVKDBQWGKCEQFX-UHFFFAOYSA-N
MW617.43 g/mol
LogP-1.89
Rot. Bonds8

About [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 58361430) has the molecular formula C22H23N3O18 and a molecular weight of 617.43 g/mol. Its IUPAC name is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID58361430
Molecular FormulaC22H23N3O18
Molecular Weight617.43 g/mol
Exact Mass617.10
IUPAC Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O18/c1-36-19-18(40-22(35)43-25-14(30)6-7-15(25)31)16(32)17(39-21(34)42-24-12(28)4-5-13(24)29)9(38-19)8-37-20(33)41-23-10(26)2-3-11(23)27/h9,16-19,32H,2-8H2,1H3
InChIKeyMVKDBQWGKCEQFX-UHFFFAOYSA-N
XLogP-1.89
TPSA257.42 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.43
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 58361430) is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-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-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is COC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is MVKDBQWGKCEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O18/c1-36-19-18(40-22(35)43-25-14(30)6-7-15(25)31)16(32)17(39-21(34)42-24-12(28)4-5-13(24)29)9(38-19)8-37-20(33)41-23-10(26)2-3-11(23)27/h9,16-19,32H,2-8H2,1H3.
What are the key properties of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 617.43 g/mol, XLogP of -1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 58361430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).