(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate

C13H11Br3O6 — CID 57397836

IUPAC(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate
SMILESCC(=O)OCc1c(Br)c(Br)c(OC(C)=O)c(OC(C)=O)c1Br
InChIInChI=1S/C13H11Br3O6/c1-5(17)20-4-8-9(14)11(16)13(22-7(3)19)12(10(8)15)21-6(2)18/h4H2,1-3H3
InChIKeyJNSSHQBERKQWMC-UHFFFAOYSA-N
MW502.94 g/mol
LogP3.89
Rot. Bonds4

About (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate

(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate (PubChem CID 57397836) has the molecular formula C13H11Br3O6 and a molecular weight of 502.94 g/mol. Its IUPAC name is (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate
PubChem CID57397836
Molecular FormulaC13H11Br3O6
Molecular Weight502.94 g/mol
Exact Mass499.81
IUPAC Name(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate
SMILESCC(=O)OCc1c(Br)c(Br)c(OC(C)=O)c(OC(C)=O)c1Br
InChIInChI=1S/C13H11Br3O6/c1-5(17)20-4-8-9(14)11(16)13(22-7(3)19)12(10(8)15)21-6(2)18/h4H2,1-3H3
InChIKeyJNSSHQBERKQWMC-UHFFFAOYSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate (CID 57397836) is (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate is CC(=O)OCc1c(Br)c(Br)c(OC(C)=O)c(OC(C)=O)c1Br.
What is the InChIKey of (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate?
The InChIKey is JNSSHQBERKQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3O6/c1-5(17)20-4-8-9(14)11(16)13(22-7(3)19)12(10(8)15)21-6(2)18/h4H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate?
(3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate has a molecular weight of 502.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-2,5,6-tribromophenyl)methyl acetate is sourced from PubChem (CID 57397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).