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

C22H23NO11 — CID 3791025

IUPAC[3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H23NO11/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)17(22(34-16)33-13(4)27)23-20(28)14-7-5-6-8-15(14)21(23)29/h5-8,16-19,22H,9H2,1-4H3
InChIKeyDUXJAHFLYZUOPT-UHFFFAOYSA-N
MW477.42 g/mol
LogP0.37
Rot. Bonds6

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

[3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 3791025) has the molecular formula C22H23NO11 and a molecular weight of 477.42 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID3791025
Molecular FormulaC22H23NO11
Molecular Weight477.42 g/mol
Exact Mass477.13
IUPAC Name[3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H23NO11/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)17(22(34-16)33-13(4)27)23-20(28)14-7-5-6-8-15(14)21(23)29/h5-8,16-19,22H,9H2,1-4H3
InChIKeyDUXJAHFLYZUOPT-UHFFFAOYSA-N
XLogP0.37
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 50.37
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 [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 3791025) is [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is DUXJAHFLYZUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO11/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)17(22(34-16)33-13(4)27)23-20(28)14-7-5-6-8-15(14)21(23)29/h5-8,16-19,22H,9H2,1-4H3.
What are the key properties of [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 477.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3791025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).