[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate

C18H23NO11 — CID 142766759

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO11/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)19-13(24)5-6-14(19)25/h12,15-18H,5-7H2,1-4H3/t12-,15-,16+,17-,18-/m1/s1
InChIKeyIBJPOSLZLUAGSC-SOGIYBJLSA-N
MW429.38 g/mol
LogP-0.78
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 142766759) has the molecular formula C18H23NO11 and a molecular weight of 429.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate
PubChem CID142766759
Molecular FormulaC18H23NO11
Molecular Weight429.38 g/mol
Exact Mass429.13
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO11/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)19-13(24)5-6-14(19)25/h12,15-18H,5-7H2,1-4H3/t12-,15-,16+,17-,18-/m1/s1
InChIKeyIBJPOSLZLUAGSC-SOGIYBJLSA-N
XLogP-0.78
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate (CID 142766759) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is IBJPOSLZLUAGSC-SOGIYBJLSA-N. The full InChI is InChI=1S/C18H23NO11/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)19-13(24)5-6-14(19)25/h12,15-18H,5-7H2,1-4H3/t12-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 429.38 g/mol, XLogP of -0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 142766759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).