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

C13H21BrO4Si — CID 101368828

IUPAC(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-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@@H]2[C@@H]1O
InChIInChI=1S/C13H21BrO4Si/c1-13(2,3)19(4,5)17-6-7-8(14)10(16)12-11(18-12)9(7)15/h9,11-12,15H,6H2,1-5H3/t9-,11-,12+/m1/s1
InChIKeyKARWMILKBFDOKT-JLLWLGSASA-N
MW349.30 g/mol
LogP2.37
Rot. Bonds3

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

(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101368828) has the molecular formula C13H21BrO4Si and a molecular weight of 349.30 g/mol. Its IUPAC name is (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-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-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101368828
Molecular FormulaC13H21BrO4Si
Molecular Weight349.30 g/mol
Exact Mass348.04
IUPAC Name(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-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@@H]2[C@@H]1O
InChIInChI=1S/C13H21BrO4Si/c1-13(2,3)19(4,5)17-6-7-8(14)10(16)12-11(18-12)9(7)15/h9,11-12,15H,6H2,1-5H3/t9-,11-,12+/m1/s1
InChIKeyKARWMILKBFDOKT-JLLWLGSASA-N
XLogP2.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.37
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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11357720
(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
(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11173278
(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
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11323197
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11357719
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11567833
(1R,5S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101203478
(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 101238502
(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
(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101565557

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-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-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101368828) is (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-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-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-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@@H]2[C@@H]1O.
What is the InChIKey of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is KARWMILKBFDOKT-JLLWLGSASA-N. The full InChI is InChI=1S/C13H21BrO4Si/c1-13(2,3)19(4,5)17-6-7-8(14)10(16)12-11(18-12)9(7)15/h9,11-12,15H,6H2,1-5H3/t9-,11-,12+/m1/s1.
What are the key properties of (1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5R,6R)-3-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 349.30 g/mol, XLogP of 2.37, 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-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101368828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).