[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate

C28H42O3Si — CID 10789919

IUPAC[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](C)CCC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si/c1-22(15-14-16-23(2)24(3)31-25(4)29)21-30-32(28(5,6)7,26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,22-24H,14-16,21H2,1-7H3/t22-,23+,24+/m1/s1
InChIKeyGTDBOFMBJCCCFN-SGNDLWITSA-N
MW454.73 g/mol
LogP5.96
Rot. Bonds11

About [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate

[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate (PubChem CID 10789919) has the molecular formula C28H42O3Si and a molecular weight of 454.73 g/mol. Its IUPAC name is [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
PubChem CID10789919
Molecular FormulaC28H42O3Si
Molecular Weight454.73 g/mol
Exact Mass454.29
IUPAC Name[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](C)CCC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si/c1-22(15-14-16-23(2)24(3)31-25(4)29)21-30-32(28(5,6)7,26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,22-24H,14-16,21H2,1-7H3/t22-,23+,24+/m1/s1
InChIKeyGTDBOFMBJCCCFN-SGNDLWITSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971
[(2R)-5-bromo-2-methylpentoxy]-tert-butyl-diphenylsilane
CID 15282997
(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
CID 69284121
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate?
The IUPAC name of [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate (CID 10789919) is [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate?
The canonical SMILES for [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate is CC(=O)O[C@@H](C)[C@@H](C)CCC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate?
The InChIKey is GTDBOFMBJCCCFN-SGNDLWITSA-N. The full InChI is InChI=1S/C28H42O3Si/c1-22(15-14-16-23(2)24(3)31-25(4)29)21-30-32(28(5,6)7,26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,17-20,22-24H,14-16,21H2,1-7H3/t22-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate?
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate has a molecular weight of 454.73 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate is sourced from PubChem (CID 10789919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).