(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one

C26H48O4Si — CID 70621849

IUPAC(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
SMILESCCCC[Si](C)(C)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1
InChIInChI=1S/C26H48O4Si/c1-8-9-19-31(6,7)30-18-16-23-13-15-25(28)26(5,29-20-23)17-10-11-22(4)24(27)14-12-21(2)3/h12,16,22,24,27H,8-11,13-15,17-20H2,1-7H3/t22?,24?,26-/m0/s1
InChIKeyZIURRYZZLVNTNH-GNCHDMCWSA-N
MW452.75 g/mol
LogP6.60
Rot. Bonds13

About (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one

(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one (PubChem CID 70621849) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one.

Molecular Properties

Compound Name(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
PubChem CID70621849
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
SMILESCCCC[Si](C)(C)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1
InChIInChI=1S/C26H48O4Si/c1-8-9-19-31(6,7)30-18-16-23-13-15-25(28)26(5,29-20-23)17-10-11-22(4)24(27)14-12-21(2)3/h12,16,22,24,27H,8-11,13-15,17-20H2,1-7H3/t22?,24?,26-/m0/s1
InChIKeyZIURRYZZLVNTNH-GNCHDMCWSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The IUPAC name of (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one (CID 70621849) is (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one.
What is the SMILES notation for (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The canonical SMILES for (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one is CCCC[Si](C)(C)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1.
What is the InChIKey of (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The InChIKey is ZIURRYZZLVNTNH-GNCHDMCWSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-8-9-19-31(6,7)30-18-16-23-13-15-25(28)26(5,29-20-23)17-10-11-22(4)24(27)14-12-21(2)3/h12,16,22,24,27H,8-11,13-15,17-20H2,1-7H3/t22?,24?,26-/m0/s1.
What are the key properties of (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one has a molecular weight of 452.75 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one is sourced from PubChem (CID 70621849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).