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

C14H23BrO4Si — CID 15605973

IUPAC(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C(Br)C(=O)[C@@H]2O[C@]2(C)[C@@H]1O
InChIInChI=1S/C14H23BrO4Si/c1-13(2,3)20(5,6)18-7-8-9(15)10(16)12-14(4,19-12)11(8)17/h11-12,17H,7H2,1-6H3/t11-,12+,14-/m1/s1
InChIKeyOHPNXLVQNLNSIJ-MBNYWOFBSA-N
MW363.32 g/mol
LogP2.76
Rot. Bonds3

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

(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 15605973) has the molecular formula C14H23BrO4Si and a molecular weight of 363.32 g/mol. Its IUPAC name is (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID15605973
Molecular FormulaC14H23BrO4Si
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C(Br)C(=O)[C@@H]2O[C@]2(C)[C@@H]1O
InChIInChI=1S/C14H23BrO4Si/c1-13(2,3)20(5,6)18-7-8-9(15)10(16)12-14(4,19-12)11(8)17/h11-12,17H,7H2,1-6H3/t11-,12+,14-/m1/s1
InChIKeyOHPNXLVQNLNSIJ-MBNYWOFBSA-N
XLogP2.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(1R,5R,6R)-5-(Acetyloxy)-3-bromo-4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 24867759
(1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
CID 15605972
tert-butyl (E)-4-[(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
CID 101565558
[4-Bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 74339015
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11176118
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11233108
(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11248250
(1S,5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12185271
(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 53386547
(1R,5S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101203478
(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101238503
(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101368827

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 15605973) is (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)OCC1=C(Br)C(=O)[C@@H]2O[C@]2(C)[C@@H]1O.
What is the InChIKey of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is OHPNXLVQNLNSIJ-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H23BrO4Si/c1-13(2,3)20(5,6)18-7-8-9(15)10(16)12-14(4,19-12)11(8)17/h11-12,17H,7H2,1-6H3/t11-,12+,14-/m1/s1.
What are the key properties of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 363.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 15605973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).