[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C16H25BrO5Si — CID 24867759

IUPAC[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=C(Br)C(=O)[C@@H]2O[C@]12C
InChIInChI=1S/C16H25BrO5Si/c1-9(18)21-13-10(8-20-23(6,7)15(2,3)4)11(17)12(19)14-16(13,5)22-14/h13-14H,8H2,1-7H3/t13-,14+,16-/m1/s1
InChIKeySKMOFBACQDORIZ-IJEWVQPXSA-N
MW405.36 g/mol
LogP3.33
Rot. Bonds4

About [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 24867759) has the molecular formula C16H25BrO5Si and a molecular weight of 405.36 g/mol. Its IUPAC name is [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID24867759
Molecular FormulaC16H25BrO5Si
Molecular Weight405.36 g/mol
Exact Mass404.07
IUPAC Name[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=C(Br)C(=O)[C@@H]2O[C@]12C
InChIInChI=1S/C16H25BrO5Si/c1-9(18)21-13-10(8-20-23(6,7)15(2,3)4)11(17)12(19)14-16(13,5)22-14/h13-14H,8H2,1-7H3/t13-,14+,16-/m1/s1
InChIKeySKMOFBACQDORIZ-IJEWVQPXSA-N
XLogP3.33
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 24867759) is [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=C(Br)C(=O)[C@@H]2O[C@]12C.
What is the InChIKey of [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is SKMOFBACQDORIZ-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H25BrO5Si/c1-9(18)21-13-10(8-20-23(6,7)15(2,3)4)11(17)12(19)14-16(13,5)22-14/h13-14H,8H2,1-7H3/t13-,14+,16-/m1/s1.
What are the key properties of [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 405.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R)-4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 24867759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).