(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one

C18H28Cl2O2Si — CID 15444578

IUPAC(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
SMILESC[C@H](C(=O)C(C)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28Cl2O2Si/c1-13(16(21)18(5,19)20)15(14-11-9-8-10-12-14)22-23(6,7)17(2,3)4/h8-13,15H,1-7H3/t13-,15-/m0/s1
InChIKeyKMHBDCKZGNRWQD-ZFWWWQNUSA-N
MW375.41 g/mol
LogP6.15
Rot. Bonds6

About (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one

(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one (PubChem CID 15444578) has the molecular formula C18H28Cl2O2Si and a molecular weight of 375.41 g/mol. Its IUPAC name is (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
PubChem CID15444578
Molecular FormulaC18H28Cl2O2Si
Molecular Weight375.41 g/mol
Exact Mass374.12
IUPAC Name(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
SMILESC[C@H](C(=O)C(C)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28Cl2O2Si/c1-13(16(21)18(5,19)20)15(14-11-9-8-10-12-14)22-23(6,7)17(2,3)4/h8-13,15H,1-7H3/t13-,15-/m0/s1
InChIKeyKMHBDCKZGNRWQD-ZFWWWQNUSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 122223185
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-yn-2-ol
CID 11119358
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(4-phenylphenyl)ethoxy]-dimethylsilane
CID 11467474
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
CID 146161693
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one?
The IUPAC name of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one (CID 15444578) is (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one.
What is the SMILES notation for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one?
The canonical SMILES for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one is C[C@H](C(=O)C(C)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one?
The InChIKey is KMHBDCKZGNRWQD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H28Cl2O2Si/c1-13(16(21)18(5,19)20)15(14-11-9-8-10-12-14)22-23(6,7)17(2,3)4/h8-13,15H,1-7H3/t13-,15-/m0/s1.
What are the key properties of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one?
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one has a molecular weight of 375.41 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 15444578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).