[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane

C18H35BrO3Si2 — CID 11464726

IUPAC[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(Br)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]21
InChIInChI=1S/C18H35BrO3Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h11,13-16H,1-10H3/t13-,14-,15+,16-/m1/s1
InChIKeyDZRKGPAWOJEFNO-LVQVYYBASA-N
MW435.55 g/mol
LogP5.83
Rot. Bonds4

About [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11464726) has the molecular formula C18H35BrO3Si2 and a molecular weight of 435.55 g/mol. Its IUPAC name is [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11464726
Molecular FormulaC18H35BrO3Si2
Molecular Weight435.55 g/mol
Exact Mass434.13
IUPAC Name[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(Br)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]21
InChIInChI=1S/C18H35BrO3Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h11,13-16H,1-10H3/t13-,14-,15+,16-/m1/s1
InChIKeyDZRKGPAWOJEFNO-LVQVYYBASA-N
XLogP5.83
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 11464726) is [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C(Br)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]21.
What is the InChIKey of [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DZRKGPAWOJEFNO-LVQVYYBASA-N. The full InChI is InChI=1S/C18H35BrO3Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h11,13-16H,1-10H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 435.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11464726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).