[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate

C25H32O3Si — CID 166005490

IUPAC[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate
SMILESC#CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C25H32O3Si/c1-6-14-22(28-21(2)26)15-13-20-27-29(25(3,4)5,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h1,7-12,16-19,22H,13-15,20H2,2-5H3/t22-/m1/s1
InChIKeyGFHFNRFHVVBRJP-JOCHJYFZSA-N
MW408.61 g/mol
LogP4.30
Rot. Bonds9

About [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate

[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate (PubChem CID 166005490) has the molecular formula C25H32O3Si and a molecular weight of 408.61 g/mol. Its IUPAC name is [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate
PubChem CID166005490
Molecular FormulaC25H32O3Si
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate
SMILESC#CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C25H32O3Si/c1-6-14-22(28-21(2)26)15-13-20-27-29(25(3,4)5,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h1,7-12,16-19,22H,13-15,20H2,2-5H3/t22-/m1/s1
InChIKeyGFHFNRFHVVBRJP-JOCHJYFZSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[3-(oxan-2-yl)prop-2-ynoxy]-diphenylsilane
CID 11047106
Methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
ethyl (4S)-4-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 11014491
Methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate
CID 11523203
(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-ol
CID 44477831
[(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl] acetate
CID 58918269
7-[Tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-ol
CID 75032872
tert-butyl-diphenyl-[(4S)-4-prop-2-enoxyhept-6-ynoxy]silane
CID 145770238
[(4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-methoxypentyl] acetate
CID 89641714
[(3S)-1-[tert-butyl(diphenyl)silyl]oxy-4,4-difluorohex-5-en-3-yl] acetate
CID 140277214
Ethyl 6-[tert-butyl(diphenyl)silyl]oxyhexanoate
CID 357795
Silane, diphenylbutoxy(non-5-yn-3-yloxy)-
CID 91738967

Frequently Asked Questions

What is the IUPAC name of [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate?
The IUPAC name of [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate (CID 166005490) is [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate.
What is the SMILES notation for [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate?
The canonical SMILES for [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate is C#CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate?
The InChIKey is GFHFNRFHVVBRJP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32O3Si/c1-6-14-22(28-21(2)26)15-13-20-27-29(25(3,4)5,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h1,7-12,16-19,22H,13-15,20H2,2-5H3/t22-/m1/s1.
What are the key properties of [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate?
[(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate has a molecular weight of 408.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-7-[tert-butyl(diphenyl)silyl]oxyhept-1-yn-4-yl] acetate is sourced from PubChem (CID 166005490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).