(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one

C26H38O4Si — CID 101444869

IUPAC(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H38O4Si/c1-18(24(27)20-10-14-22(28-6)15-11-20)19(2)25(30-31(8,9)26(3,4)5)21-12-16-23(29-7)17-13-21/h10-19,25H,1-9H3/t18-,19-,25-/m0/s1
InChIKeyNQMUMBUSQLDTIF-MHPIHPPYSA-N
MW442.67 g/mol
LogP6.92
Rot. Bonds9

About (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one

(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one (PubChem CID 101444869) has the molecular formula C26H38O4Si and a molecular weight of 442.67 g/mol. Its IUPAC name is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
PubChem CID101444869
Molecular FormulaC26H38O4Si
Molecular Weight442.67 g/mol
Exact Mass442.25
IUPAC Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H38O4Si/c1-18(24(27)20-10-14-22(28-6)15-11-20)19(2)25(30-31(8,9)26(3,4)5)21-12-16-23(29-7)17-13-21/h10-19,25H,1-9H3/t18-,19-,25-/m0/s1
InChIKeyNQMUMBUSQLDTIF-MHPIHPPYSA-N
XLogP6.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal
CID 11154956
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate
CID 24750336
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine
CID 10993448
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-(4-methoxyphenyl)methanone
CID 10950821
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one?
The IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one (CID 101444869) is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one?
The canonical SMILES for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one is COc1ccc(C(=O)[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one?
The InChIKey is NQMUMBUSQLDTIF-MHPIHPPYSA-N. The full InChI is InChI=1S/C26H38O4Si/c1-18(24(27)20-10-14-22(28-6)15-11-20)19(2)25(30-31(8,9)26(3,4)5)21-12-16-23(29-7)17-13-21/h10-19,25H,1-9H3/t18-,19-,25-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one?
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one has a molecular weight of 442.67 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 101444869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).