[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

C12H16BrIO4 — CID 54281413

IUPAC[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESCC(=O)OC1CC2C3COC(OC13CI)C2(C)Br
InChIInChI=1S/C12H16BrIO4/c1-6(15)17-9-3-7-8-4-16-10(11(7,2)13)18-12(8,9)5-14/h7-10H,3-5H2,1-2H3
InChIKeyRRARAZGGQVEQPG-UHFFFAOYSA-N
MW431.06 g/mol
LogP2.27
Rot. Bonds2

About [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (PubChem CID 54281413) has the molecular formula C12H16BrIO4 and a molecular weight of 431.06 g/mol. Its IUPAC name is [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.

Molecular Properties

Compound Name[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID54281413
Molecular FormulaC12H16BrIO4
Molecular Weight431.06 g/mol
Exact Mass429.93
IUPAC Name[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESCC(=O)OC1CC2C3COC(OC13CI)C2(C)Br
InChIInChI=1S/C12H16BrIO4/c1-6(15)17-9-3-7-8-4-16-10(11(7,2)13)18-12(8,9)5-14/h7-10H,3-5H2,1-2H3
InChIKeyRRARAZGGQVEQPG-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The IUPAC name of [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (CID 54281413) is [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.
What is the SMILES notation for [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The canonical SMILES for [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is CC(=O)OC1CC2C3COC(OC13CI)C2(C)Br.
What is the InChIKey of [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The InChIKey is RRARAZGGQVEQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIO4/c1-6(15)17-9-3-7-8-4-16-10(11(7,2)13)18-12(8,9)5-14/h7-10H,3-5H2,1-2H3.
What are the key properties of [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate has a molecular weight of 431.06 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is sourced from PubChem (CID 54281413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).