[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C11H15BrO6 — CID 51032932

IUPAC[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CBr
InChIInChI=1S/C11H15BrO6/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h7-10H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyZGFAVOXPZPWZFK-UTINFBMNSA-N
MW323.14 g/mol
LogP0.76
Rot. Bonds3

About [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 51032932) has the molecular formula C11H15BrO6 and a molecular weight of 323.14 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID51032932
Molecular FormulaC11H15BrO6
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CBr
InChIInChI=1S/C11H15BrO6/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h7-10H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyZGFAVOXPZPWZFK-UTINFBMNSA-N
XLogP0.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 71312944
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(3aR,5S,6S,6aR)-5-[(1R)-1-amino-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 101487207
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 25189300
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 11053121

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 51032932) is [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CBr.
What is the InChIKey of [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is ZGFAVOXPZPWZFK-UTINFBMNSA-N. The full InChI is InChI=1S/C11H15BrO6/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h7-10H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 323.14 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 51032932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).