(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one

C48H120O4Si12 — CID 54762913

IUPAC(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one
SMILESCCCCCCCCCCCCC[C@@H](C[C@@H](C[C@@H](CC(C)=O)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C48H120O4Si12/c1-30-31-32-33-34-35-36-37-38-39-40-41-46(50-62(53(3,4)5,54(6,7)8)55(9,10)11)43-48(52-64(59(21,22)23,60(24,25)26)61(27,28)29)44-47(42-45(2)49)51-63(56(12,13)14,57(15,16)17)58(18,19)20/h46-48H,30-44H2,1-29H3/t46-,47+,48-/m0/s1
InChIKeySVTRCLDLMZEQFY-HENRPQKXSA-N
MW1098.52 g/mol
LogP17.19
Rot. Bonds33

About (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one

(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one (PubChem CID 54762913) has the molecular formula C48H120O4Si12 and a molecular weight of 1098.52 g/mol. Its IUPAC name is (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one.

Molecular Properties

Compound Name(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one
PubChem CID54762913
Molecular FormulaC48H120O4Si12
Molecular Weight1098.52 g/mol
Exact Mass1096.64
IUPAC Name(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one
SMILESCCCCCCCCCCCCC[C@@H](C[C@@H](C[C@@H](CC(C)=O)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C48H120O4Si12/c1-30-31-32-33-34-35-36-37-38-39-40-41-46(50-62(53(3,4)5,54(6,7)8)55(9,10)11)43-48(52-64(59(21,22)23,60(24,25)26)61(27,28)29)44-47(42-45(2)49)51-63(56(12,13)14,57(15,16)17)58(18,19)20/h46-48H,30-44H2,1-29H3/t46-,47+,48-/m0/s1
InChIKeySVTRCLDLMZEQFY-HENRPQKXSA-N
XLogP17.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.52
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14005013
4-ethoxytridecan-2-one
CID 89225856
(4R)-4-(2-methoxypropan-2-ylperoxy)nonan-2-one
CID 135060486
decan-5-yloxy(trimethyl)silane
CID 553210
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970793
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
dimethyl-tridecan-4-yloxy-trimethylsilylsilane
CID 590056
methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
CID 71372132
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
[(3S)-nonan-3-yl] acetate
CID 76967958
methyl 8-trimethylsilyloxyhexadecanoate
CID 14454572

Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one?
The IUPAC name of (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one (CID 54762913) is (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one.
What is the SMILES notation for (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one?
The canonical SMILES for (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one is CCCCCCCCCCCCC[C@@H](C[C@@H](C[C@@H](CC(C)=O)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one?
The InChIKey is SVTRCLDLMZEQFY-HENRPQKXSA-N. The full InChI is InChI=1S/C48H120O4Si12/c1-30-31-32-33-34-35-36-37-38-39-40-41-46(50-62(53(3,4)5,54(6,7)8)55(9,10)11)43-48(52-64(59(21,22)23,60(24,25)26)61(27,28)29)44-47(42-45(2)49)51-63(56(12,13)14,57(15,16)17)58(18,19)20/h46-48H,30-44H2,1-29H3/t46-,47+,48-/m0/s1.
What are the key properties of (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one?
(4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one has a molecular weight of 1098.52 g/mol, XLogP of 17.19, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S)-4,6,8-tris[tris(trimethylsilyl)silyloxy]henicosan-2-one is sourced from PubChem (CID 54762913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).