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

C22H23N3O18 — CID 91867174

IUPAC[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOC1O[C@@H](COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)[C@H]1OC(=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/t9-,16?,17?,18+,19?/m0/s1
InChIKeyMVKDBQWGKCEQFX-JUZWHFPGSA-N
MW617.43 g/mol
LogP-1.89
Rot. Bonds8

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

[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 91867174) has the molecular formula C22H23N3O18 and a molecular weight of 617.43 g/mol. Its IUPAC name is [(2S,5R)-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[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID91867174
Molecular FormulaC22H23N3O18
Molecular Weight617.43 g/mol
Exact Mass617.10
IUPAC Name[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOC1O[C@@H](COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)[C@H]1OC(=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/t9-,16?,17?,18+,19?/m0/s1
InChIKeyMVKDBQWGKCEQFX-JUZWHFPGSA-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 [(2S,5R)-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 [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 91867174) is [(2S,5R)-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 [(2S,5R)-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 [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is COC1O[C@@H](COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)[C@H]1OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [(2S,5R)-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-JUZWHFPGSA-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/t9-,16?,17?,18+,19?/m0/s1.
What are the key properties of [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[(2S,5R)-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 [(2S,5R)-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 91867174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).