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

C19H32O4Si — CID 101115189

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(C#CCCO)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O4Si/c1-18(2,3)22-15-13-14(11-9-10-12-20)16(21)17(15)23-24(7,8)19(4,5)6/h13,15,17,20H,10,12H2,1-8H3/t15-,17+/m1/s1
InChIKeyRIIGBBWLODGWQD-WBVHZDCISA-N
MW352.55 g/mol
LogP3.46
Rot. Bonds4

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

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (PubChem CID 101115189) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
PubChem CID101115189
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=C(C#CCCO)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O4Si/c1-18(2,3)22-15-13-14(11-9-10-12-20)16(21)17(15)23-24(7,8)19(4,5)6/h13,15,17,20H,10,12H2,1-8H3/t15-,17+/m1/s1
InChIKeyRIIGBBWLODGWQD-WBVHZDCISA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The IUPAC name of (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) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is CC(C)(C)O[C@@H]1C=C(C#CCCO)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-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The InChIKey is RIIGBBWLODGWQD-WBVHZDCISA-N. The full InChI is InChI=1S/C19H32O4Si/c1-18(2,3)22-15-13-14(11-9-10-12-20)16(21)17(15)23-24(7,8)19(4,5)6/h13,15,17,20H,10,12H2,1-8H3/t15-,17+/m1/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one has a molecular weight of 352.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 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-2-(4-hydroxybut-1-ynyl)-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is sourced from PubChem (CID 101115189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).