(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one

C21H37O6PSi — CID 71514831

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
SMILESCOP(=O)(CC(=O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H37O6PSi/c1-21(2,3)29(6,7)27-20(15-19(22)17-28(23,24-4)25-5)13-14-26-16-18-11-9-8-10-12-18/h8-12,20H,13-17H2,1-7H3/t20-/m0/s1
InChIKeyVFGGUGYWLNMFJK-FQEVSTJZSA-N
MW444.58 g/mol
LogP5.43
Rot. Bonds13

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one (PubChem CID 71514831) has the molecular formula C21H37O6PSi and a molecular weight of 444.58 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
PubChem CID71514831
Molecular FormulaC21H37O6PSi
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
SMILESCOP(=O)(CC(=O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H37O6PSi/c1-21(2,3)29(6,7)27-20(15-19(22)17-28(23,24-4)25-5)13-14-26-16-18-11-9-8-10-12-18/h8-12,20H,13-17H2,1-7H3/t20-/m0/s1
InChIKeyVFGGUGYWLNMFJK-FQEVSTJZSA-N
XLogP5.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
CID 57057471
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
CID 23328324
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one (CID 71514831) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one is COP(=O)(CC(=O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one?
The InChIKey is VFGGUGYWLNMFJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H37O6PSi/c1-21(2,3)29(6,7)27-20(15-19(22)17-28(23,24-4)25-5)13-14-26-16-18-11-9-8-10-12-18/h8-12,20H,13-17H2,1-7H3/t20-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one is sourced from PubChem (CID 71514831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).