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

C15H27BrO3Si — CID 11046690

IUPAC(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(Br)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27BrO3Si/c1-14(2,3)18-11-9-10(16)12(17)13(11)19-20(7,8)15(4,5)6/h9,11,13H,1-8H3/t11-,13+/m1/s1
InChIKeyHFGVEFSVOWOEPV-YPMHNXCESA-N
MW363.37 g/mol
LogP4.42
Rot. Bonds3

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

(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (PubChem CID 11046690) has the molecular formula C15H27BrO3Si and a molecular weight of 363.37 g/mol. Its IUPAC name is (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
PubChem CID11046690
Molecular FormulaC15H27BrO3Si
Molecular Weight363.37 g/mol
Exact Mass362.09
IUPAC Name(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(Br)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27BrO3Si/c1-14(2,3)18-11-9-10(16)12(17)13(11)19-20(7,8)15(4,5)6/h9,11,13H,1-8H3/t11-,13+/m1/s1
InChIKeyHFGVEFSVOWOEPV-YPMHNXCESA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.42
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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Related Compounds

(4S)-2-Bromo-4-{[tert-butyl(dimethyl)silyl]oxy}-2-cyclopenten-1-one
CID 10708674
2-Bromo-4-{[tert-butyl(dimethyl)silyl]oxy}cyclopent-2-en-1-one
CID 71344500
5-[Tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 72751406
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 11208376
(4R)-2-bromo-4-{[tert-butyl(dimethyl)silyl]oxy}-2-cyclopenten-1-one
CID 99772867
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 101115177
(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxycyclopent-2-en-1-one
CID 101115182
(4R,5S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 101712626

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (CID 11046690) is (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is CC(C)(C)O[C@@H]1C=C(Br)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The InChIKey is HFGVEFSVOWOEPV-YPMHNXCESA-N. The full InChI is InChI=1S/C15H27BrO3Si/c1-14(2,3)18-11-9-10(16)12(17)13(11)19-20(7,8)15(4,5)6/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-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
(4R,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one has a molecular weight of 363.37 g/mol, XLogP of 4.42, 3 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-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is sourced from PubChem (CID 11046690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).