(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one

C14H27BrO3Si2 — CID 101115182

IUPAC(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(Br)=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C14H27BrO3Si2/c1-14(2,3)20(7,8)18-13-11(17-19(4,5)6)9-10(15)12(13)16/h9,11,13H,1-8H3/t11-,13+/m1/s1
InChIKeyLRCNINPLMGINHA-YPMHNXCESA-N
MW379.44 g/mol
LogP4.46
Rot. Bonds4

About (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one

(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one (PubChem CID 101115182) has the molecular formula C14H27BrO3Si2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one
PubChem CID101115182
Molecular FormulaC14H27BrO3Si2
Molecular Weight379.44 g/mol
Exact Mass378.07
IUPAC Name(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(Br)=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C14H27BrO3Si2/c1-14(2,3)20(7,8)18-13-11(17-19(4,5)6)9-10(15)12(13)16/h9,11,13H,1-8H3/t11-,13+/m1/s1
InChIKeyLRCNINPLMGINHA-YPMHNXCESA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one (CID 101115182) is (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(Br)=C[C@H]1O[Si](C)(C)C.
What is the InChIKey of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one?
The InChIKey is LRCNINPLMGINHA-YPMHNXCESA-N. The full InChI is InChI=1S/C14H27BrO3Si2/c1-14(2,3)20(7,8)18-13-11(17-19(4,5)6)9-10(15)12(13)16/h9,11,13H,1-8H3/t11-,13+/m1/s1.
What are the key properties of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one?
(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one has a molecular weight of 379.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one is sourced from PubChem (CID 101115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).