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

C20H20BrNO9 — CID 4153960

IUPAC[3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Br)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H20BrNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3
InChIKeyGRDUQQNEXMJRRS-UHFFFAOYSA-N
MW498.28 g/mol
LogP1.20
Rot. Bonds5

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

[3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 4153960) has the molecular formula C20H20BrNO9 and a molecular weight of 498.28 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID4153960
Molecular FormulaC20H20BrNO9
Molecular Weight498.28 g/mol
Exact Mass497.03
IUPAC Name[3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Br)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H20BrNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3
InChIKeyGRDUQQNEXMJRRS-UHFFFAOYSA-N
XLogP1.20
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 4153960) is [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Br)C(N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is GRDUQQNEXMJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 498.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 4153960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).