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

C22H42O3Si3 — CID 10939069

IUPAC(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(C#C[Si](C)(C)C)=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si3/c1-21(2,3)27(10,11)24-18-16-17(14-15-26(7,8)9)19(23)20(18)25-28(12,13)22(4,5)6/h16,18,20H,1-13H3/t18-,20+/m1/s1
InChIKeyKJLJMABAIUCENA-QUCCMNQESA-N
MW438.83 g/mol
LogP6.16
Rot. Bonds4

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

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one (PubChem CID 10939069) has the molecular formula C22H42O3Si3 and a molecular weight of 438.83 g/mol. Its IUPAC name is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one
PubChem CID10939069
Molecular FormulaC22H42O3Si3
Molecular Weight438.83 g/mol
Exact Mass438.24
IUPAC Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(C#C[Si](C)(C)C)=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si3/c1-21(2,3)27(10,11)24-18-16-17(14-15-26(7,8)9)19(23)20(18)25-28(12,13)22(4,5)6/h16,18,20H,1-13H3/t18-,20+/m1/s1
InChIKeyKJLJMABAIUCENA-QUCCMNQESA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-Oxo-3-triethylsilyloxypropoxy)but-2-ynyl]-4-triethylsilyloxycyclopent-2-en-1-one
CID 20231645
4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-trimethylsilylnon-2-enyl]cyclopent-2-en-1-one
CID 20700488
4-[Tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylnon-2-enyl)cyclopent-2-en-1-one
CID 73697968
4-[Tert-butyl(dimethyl)silyl]oxy-2-(3-methylbut-3-en-1-ynyl)cyclopent-2-en-1-one
CID 10564441
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-one
CID 10947880
(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopent-2-en-1-one
CID 11024337
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylcyclopent-2-en-1-one
CID 13758377
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one
CID 101115188
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one
CID 102229156
(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one
CID 132503549

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one (CID 10939069) is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C(C#C[Si](C)(C)C)=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one?
The InChIKey is KJLJMABAIUCENA-QUCCMNQESA-N. The full InChI is InChI=1S/C22H42O3Si3/c1-21(2,3)27(10,11)24-18-16-17(14-15-26(7,8)9)19(23)20(18)25-28(12,13)22(4,5)6/h16,18,20H,1-13H3/t18-,20+/m1/s1.
What are the key properties of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one?
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one has a molecular weight of 438.83 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10939069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).