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

C22H40O4Si2 — CID 101115188

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(C#CCCO[Si](C)(C)C)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si2/c1-21(2,3)25-18-16-17(14-12-13-15-24-27(7,8)9)19(23)20(18)26-28(10,11)22(4,5)6/h16,18,20H,13,15H2,1-11H3/t18-,20+/m1/s1
InChIKeyHZVIKNVXZWCXMC-QUCCMNQESA-N
MW424.73 g/mol
LogP5.31
Rot. Bonds6

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

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one (PubChem CID 101115188) has the molecular formula C22H40O4Si2 and a molecular weight of 424.73 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one
PubChem CID101115188
Molecular FormulaC22H40O4Si2
Molecular Weight424.73 g/mol
Exact Mass424.25
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(C#CCCO[Si](C)(C)C)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si2/c1-21(2,3)25-18-16-17(14-12-13-15-24-27(7,8)9)19(23)20(18)26-28(10,11)22(4,5)6/h16,18,20H,13,15H2,1-11H3/t18-,20+/m1/s1
InChIKeyHZVIKNVXZWCXMC-QUCCMNQESA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 101115189
[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
CID 138975803
2-[4-(2-Oxo-3-triethylsilyloxypropoxy)but-2-ynyl]-4-triethylsilyloxycyclopent-2-en-1-one
CID 20231645
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one
CID 10939069

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one?
The IUPAC name of (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) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one is CC(C)(C)O[C@@H]1C=C(C#CCCO[Si](C)(C)C)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one?
The InChIKey is HZVIKNVXZWCXMC-QUCCMNQESA-N. The full InChI is InChI=1S/C22H40O4Si2/c1-21(2,3)25-18-16-17(14-12-13-15-24-27(7,8)9)19(23)20(18)26-28(10,11)22(4,5)6/h16,18,20H,13,15H2,1-11H3/t18-,20+/m1/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one has a molecular weight of 424.73 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one is sourced from PubChem (CID 101115188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).