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

C29H37N3O24 — CID 159828586

IUPAC[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILESCOC1OC(CO)C(O)C(O)C1O.COC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O18.C7H14O6/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;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h9,16-19,32H,2-8H2,1H3;3-11H,2H2,1H3
InChIKeyNNDWNWXXVZCFQE-UHFFFAOYSA-N
MW811.61 g/mol
LogP-4.46
Rot. Bonds10

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

[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 159828586) has the molecular formula C29H37N3O24 and a molecular weight of 811.61 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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.

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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID159828586
Molecular FormulaC29H37N3O24
Molecular Weight811.61 g/mol
Exact Mass811.18
IUPAC Name[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILESCOC1OC(CO)C(O)C(O)C1O.COC1OC(COC(=O)ON2C(=O)CCC2=O)C(OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H23N3O18.C7H14O6/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;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h9,16-19,32H,2-8H2,1H3;3-11H,2H2,1H3
InChIKeyNNDWNWXXVZCFQE-UHFFFAOYSA-N
XLogP-4.46
TPSA356.80 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.61
LogP ≤ 5-4.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (CID 159828586) is [3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.
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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is COC1OC(CO)C(O)C(O)C1O.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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is NNDWNWXXVZCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O18.C7H14O6/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;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h9,16-19,32H,2-8H2,1H3;3-11H,2H2,1H3.
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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
[3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 811.61 g/mol, XLogP of -4.46, 10 rotatable bonds, 5 hydrogen bond donors, and 24 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;2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 159828586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).