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

C22H23N3O17 — CID 134331387

IUPAC[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O17/c1-9-18(38-21(34)41-24-13(28)4-5-14(24)29)17(32)19(39-22(35)42-25-15(30)6-7-16(25)31)10(37-9)8-36-20(33)40-23-11(26)2-3-12(23)27/h9-10,17-19,32H,2-8H2,1H3
InChIKeyLBIYXCSQXONZNX-UHFFFAOYSA-N
MW601.43 g/mol
LogP-1.48
Rot. Bonds7

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

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 134331387) has the molecular formula C22H23N3O17 and a molecular weight of 601.43 g/mol. Its IUPAC name is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-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-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID134331387
Molecular FormulaC22H23N3O17
Molecular Weight601.43 g/mol
Exact Mass601.10
IUPAC Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O17/c1-9-18(38-21(34)41-24-13(28)4-5-14(24)29)17(32)19(39-22(35)42-25-15(30)6-7-16(25)31)10(37-9)8-36-20(33)40-23-11(26)2-3-12(23)27/h9-10,17-19,32H,2-8H2,1H3
InChIKeyLBIYXCSQXONZNX-UHFFFAOYSA-N
XLogP-1.48
TPSA248.19 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.43
LogP ≤ 5-1.48
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-methyloxan-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-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 134331387) is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-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-methyloxan-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-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is CC1OC(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-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is LBIYXCSQXONZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O17/c1-9-18(38-21(34)41-24-13(28)4-5-14(24)29)17(32)19(39-22(35)42-25-15(30)6-7-16(25)31)10(37-9)8-36-20(33)40-23-11(26)2-3-12(23)27/h9-10,17-19,32H,2-8H2,1H3.
What are the key properties of [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 601.43 g/mol, XLogP of -1.48, 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-hydroxy-6-methyloxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 134331387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).