6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C8H11BrO4 — CID 540657

IUPAC6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)OC(CBr)C2O1
InChIInChI=1S/C8H11BrO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3
InChIKeyZSWDFLIWNDCXNU-UHFFFAOYSA-N
MW251.08 g/mol
LogP0.83
Rot. Bonds1

About 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 540657) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID540657
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Name6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC2C(=O)OC(CBr)C2O1
InChIInChI=1S/C8H11BrO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3
InChIKeyZSWDFLIWNDCXNU-UHFFFAOYSA-N
XLogP0.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 540657) is 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)OC2C(=O)OC(CBr)C2O1.
What is the InChIKey of 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is ZSWDFLIWNDCXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3.
What are the key properties of 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 251.08 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 540657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).