(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one

C28H34O3Si — CID 101072666

IUPAC(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H34O3Si/c1-21(27(30)23-15-9-6-10-16-23)26(29)22(2)31-32(28(3,4)5,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,30H,1-5H3/t21-,22+,27-/m1/s1
InChIKeySLZNRVSMWZICJI-UMTXDNHDSA-N
MW446.66 g/mol
LogP4.89
Rot. Bonds8

About (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one

(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one (PubChem CID 101072666) has the molecular formula C28H34O3Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one
PubChem CID101072666
Molecular FormulaC28H34O3Si
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H34O3Si/c1-21(27(30)23-15-9-6-10-16-23)26(29)22(2)31-32(28(3,4)5,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,30H,1-5H3/t21-,22+,27-/m1/s1
InChIKeySLZNRVSMWZICJI-UMTXDNHDSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140927189
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140818581
(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140818524
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
CID 11001455
tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 140818496
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
(2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]decan-3-one
CID 11135753

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The IUPAC name of (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one (CID 101072666) is (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one.
What is the SMILES notation for (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The canonical SMILES for (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one is C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The InChIKey is SLZNRVSMWZICJI-UMTXDNHDSA-N. The full InChI is InChI=1S/C28H34O3Si/c1-21(27(30)23-15-9-6-10-16-23)26(29)22(2)31-32(28(3,4)5,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,30H,1-5H3/t21-,22+,27-/m1/s1.
What are the key properties of (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one?
(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one has a molecular weight of 446.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 101072666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).