1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one

C17H27ClO3Si — CID 100965617

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)CC(O)(CCl)c1ccccc1
InChIInChI=1S/C17H27ClO3Si/c1-16(2,3)22(4,5)21-12-15(19)11-17(20,13-18)14-9-7-6-8-10-14/h6-10,20H,11-13H2,1-5H3
InChIKeyVFZVOFAKCQEKMY-UHFFFAOYSA-N
MW342.94 g/mol
LogP4.09
Rot. Bonds7

About 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one

1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one (PubChem CID 100965617) has the molecular formula C17H27ClO3Si and a molecular weight of 342.94 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one
PubChem CID100965617
Molecular FormulaC17H27ClO3Si
Molecular Weight342.94 g/mol
Exact Mass342.14
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)CC(O)(CCl)c1ccccc1
InChIInChI=1S/C17H27ClO3Si/c1-16(2,3)22(4,5)21-12-15(19)11-17(20,13-18)14-9-7-6-8-10-14/h6-10,20H,11-13H2,1-5H3
InChIKeyVFZVOFAKCQEKMY-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid
CID 18798712
2-[tert-butyl(dimethyl)silyl]oxy-N,N-diphenylacetamide
CID 24809397
1-amino-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylpentan-3-ol
CID 59835981
(4S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-phenylhexan-2-one
CID 102367475
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
bis[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-phenylmethanol
CID 21185148
[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride
CID 134964883
S-pyridin-2-yl 2-[tert-butyl(dimethyl)silyl]oxyethanethioate
CID 101434122
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylbut-2-en-1-ol
CID 71416847
benzyl 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylpentanoate
CID 156621112

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one (CID 100965617) is 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one is CC(C)(C)[Si](C)(C)OCC(=O)CC(O)(CCl)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one?
The InChIKey is VFZVOFAKCQEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO3Si/c1-16(2,3)22(4,5)21-12-15(19)11-17(20,13-18)14-9-7-6-8-10-14/h6-10,20H,11-13H2,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one?
1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one has a molecular weight of 342.94 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-5-chloro-4-hydroxy-4-phenylpentan-2-one is sourced from PubChem (CID 100965617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).