(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one

C21H38O3Si — CID 46243243

IUPAC(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one
SMILESC#C[C@](C)(CC/C=C(\C)[C@H](O)CC(=O)C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-9-21(8,24-25(10-2,11-3)12-4)15-13-14-18(7)20(23)16-19(22)17(5)6/h1,14,17,20,23H,10-13,15-16H2,2-8H3/b18-14+/t20-,21-/m1/s1
InChIKeyGFDWMVGSIIYGGF-CAYIYAMZSA-N
MW366.62 g/mol
LogP5.10
Rot. Bonds12

About (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one

(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one (PubChem CID 46243243) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one.

Molecular Properties

Compound Name(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one
PubChem CID46243243
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one
SMILESC#C[C@](C)(CC/C=C(\C)[C@H](O)CC(=O)C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-9-21(8,24-25(10-2,11-3)12-4)15-13-14-18(7)20(23)16-19(22)17(5)6/h1,14,17,20,23H,10-13,15-16H2,2-8H3/b18-14+/t20-,21-/m1/s1
InChIKeyGFDWMVGSIIYGGF-CAYIYAMZSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one?
The IUPAC name of (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one (CID 46243243) is (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one.
What is the SMILES notation for (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one?
The canonical SMILES for (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one is C#C[C@](C)(CC/C=C(\C)[C@H](O)CC(=O)C(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one?
The InChIKey is GFDWMVGSIIYGGF-CAYIYAMZSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-9-21(8,24-25(10-2,11-3)12-4)15-13-14-18(7)20(23)16-19(22)17(5)6/h1,14,17,20,23H,10-13,15-16H2,2-8H3/b18-14+/t20-,21-/m1/s1.
What are the key properties of (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one?
(E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one has a molecular weight of 366.62 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,10S)-5-hydroxy-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one is sourced from PubChem (CID 46243243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).