2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one

C25H38O5Si — CID 10917292

IUPAC2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
SMILESC[C@@H](COCc1ccccc1)[C@H](O)CC(Cc1cc(=O)cco1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H38O5Si/c1-19(17-28-18-20-10-8-7-9-11-20)24(27)16-23(30-31(5,6)25(2,3)4)15-22-14-21(26)12-13-29-22/h7-14,19,23-24,27H,15-18H2,1-6H3/t19-,23?,24+/m0/s1
InChIKeyISNLSCKXFHZDLF-CRZGKLGHSA-N
MW446.66 g/mol
LogP5.18
Rot. Bonds11

About 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one

2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one (PubChem CID 10917292) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one.

Molecular Properties

Compound Name2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
PubChem CID10917292
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
SMILESC[C@@H](COCc1ccccc1)[C@H](O)CC(Cc1cc(=O)cco1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H38O5Si/c1-19(17-28-18-20-10-8-7-9-11-20)24(27)16-23(30-31(5,6)25(2,3)4)15-22-14-21(26)12-13-29-22/h7-14,19,23-24,27H,15-18H2,1-6H3/t19-,23?,24+/m0/s1
InChIKeyISNLSCKXFHZDLF-CRZGKLGHSA-N
XLogP5.18
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R,5S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
CID 11026784
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-phenylmethoxydecyl]-triphenylphosphanium iodide
CID 11228048
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
CID 11763383

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The IUPAC name of 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one (CID 10917292) is 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one.
What is the SMILES notation for 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The canonical SMILES for 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one is C[C@@H](COCc1ccccc1)[C@H](O)CC(Cc1cc(=O)cco1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
The InChIKey is ISNLSCKXFHZDLF-CRZGKLGHSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-19(17-28-18-20-10-8-7-9-11-20)24(27)16-23(30-31(5,6)25(2,3)4)15-22-14-21(26)12-13-29-22/h7-14,19,23-24,27H,15-18H2,1-6H3/t19-,23?,24+/m0/s1.
What are the key properties of 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one?
2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one has a molecular weight of 446.66 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one is sourced from PubChem (CID 10917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).