(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one

C27H54O3Si2 — CID 46894186

IUPAC(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one
SMILESCCCC[C@@H](C#CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H54O3Si2/c1-13-14-18-26(30-32(22(2)3,23(4)5)24(6)7)20-19-25(28)17-15-16-21-29-31(11,12)27(8,9)10/h22-24,26H,13-18,21H2,1-12H3/t26-/m0/s1
InChIKeyOURUDJICECZSBH-SANMLTNESA-N
MW482.90 g/mol
LogP8.50
Rot. Bonds14

About (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one

(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one (PubChem CID 46894186) has the molecular formula C27H54O3Si2 and a molecular weight of 482.90 g/mol. Its IUPAC name is (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one.

Molecular Properties

Compound Name(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one
PubChem CID46894186
Molecular FormulaC27H54O3Si2
Molecular Weight482.90 g/mol
Exact Mass482.36
IUPAC Name(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one
SMILESCCCC[C@@H](C#CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H54O3Si2/c1-13-14-18-26(30-32(22(2)3,23(4)5)24(6)7)20-19-25(28)17-15-16-21-29-31(11,12)27(8,9)10/h22-24,26H,13-18,21H2,1-12H3/t26-/m0/s1
InChIKeyOURUDJICECZSBH-SANMLTNESA-N
XLogP8.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 58.50
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11339911
(6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-7-ynal
CID 25034379
(4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-trimethylsilylhept-1-yn-3-one
CID 101756873
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one
CID 11236388
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one
CID 11340103
2,10-Bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one
CID 11430356
(2S)-2,11-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 16116371
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]dodec-4-yn-6-one
CID 16116684
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]tridec-4-yn-6-one
CID 16116685
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-3,5,10,12-tetrayn-7-one
CID 89717141
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-4,6,11,13-tetrayn-8-one
CID 89717142
(8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]nonan-5-one
CID 11373045

Frequently Asked Questions

What is the IUPAC name of (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one?
The IUPAC name of (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one (CID 46894186) is (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one.
What is the SMILES notation for (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one?
The canonical SMILES for (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one is CCCC[C@@H](C#CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one?
The InChIKey is OURUDJICECZSBH-SANMLTNESA-N. The full InChI is InChI=1S/C27H54O3Si2/c1-13-14-18-26(30-32(22(2)3,23(4)5)24(6)7)20-19-25(28)17-15-16-21-29-31(11,12)27(8,9)10/h22-24,26H,13-18,21H2,1-12H3/t26-/m0/s1.
What are the key properties of (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one?
(8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one has a molecular weight of 482.90 g/mol, XLogP of 8.50, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1-[tert-butyl(dimethyl)silyl]oxy-8-tri(propan-2-yl)silyloxydodec-6-yn-5-one is sourced from PubChem (CID 46894186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).