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

C24H29N3O17 — CID 155040882

IUPAC[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate
SMILESCCC1CCC(=O)N1OC(=O)OCC1OC(OC)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H29N3O17/c1-3-11-4-5-13(28)25(11)42-22(34)38-10-12-19(40-23(35)43-26-14(29)6-7-15(26)30)18(33)20(21(37-2)39-12)41-24(36)44-27-16(31)8-9-17(27)32/h11-12,18-21,33H,3-10H2,1-2H3
InChIKeyOICUTCVKOPUAJI-UHFFFAOYSA-N
MW631.50 g/mol
LogP-0.64
Rot. Bonds9

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

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate (PubChem CID 155040882) has the molecular formula C24H29N3O17 and a molecular weight of 631.50 g/mol. Its IUPAC name is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate
PubChem CID155040882
Molecular FormulaC24H29N3O17
Molecular Weight631.50 g/mol
Exact Mass631.15
IUPAC Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate
SMILESCCC1CCC(=O)N1OC(=O)OCC1OC(OC)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H29N3O17/c1-3-11-4-5-13(28)25(11)42-22(34)38-10-12-19(40-23(35)43-26-14(29)6-7-15(26)30)18(33)20(21(37-2)39-12)41-24(36)44-27-16(31)8-9-17(27)32/h11-12,18-21,33H,3-10H2,1-2H3
InChIKeyOICUTCVKOPUAJI-UHFFFAOYSA-N
XLogP-0.64
TPSA240.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-ethyl-5-oxopyrrolidin-1-yl) carbonate?
The IUPAC name of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate (CID 155040882) is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-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-ethyl-5-oxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate is CCC1CCC(=O)N1OC(=O)OCC1OC(OC)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-ethyl-5-oxopyrrolidin-1-yl) carbonate?
The InChIKey is OICUTCVKOPUAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O17/c1-3-11-4-5-13(28)25(11)42-22(34)38-10-12-19(40-23(35)43-26-14(29)6-7-15(26)30)18(33)20(21(37-2)39-12)41-24(36)44-27-16(31)8-9-17(27)32/h11-12,18-21,33H,3-10H2,1-2H3.
What are the key properties of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate?
[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate has a molecular weight of 631.50 g/mol, XLogP of -0.64, 9 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-hydroxy-6-methoxyoxan-2-yl]methyl (2-ethyl-5-oxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 155040882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).