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

C26H48O4Si — CID 57087644

IUPAC(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C26H48O4Si/c1-20(2)12-14-23(27)21(3)11-10-17-26(7)24(28)15-13-22(19-29-26)16-18-30-31(8,9)25(4,5)6/h12,16,21,23,27H,10-11,13-15,17-19H2,1-9H3/t21?,23?,26-/m0/s1
InChIKeyOHRSHHJNDCITPI-KXUMESBHSA-N
MW452.75 g/mol
LogP6.60
Rot. Bonds10

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

(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one (PubChem CID 57087644) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one.

Molecular Properties

Compound Name(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
PubChem CID57087644
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C26H48O4Si/c1-20(2)12-14-23(27)21(3)11-10-17-26(7)24(28)15-13-22(19-29-26)16-18-30-31(8,9)25(4,5)6/h12,16,21,23,27H,10-11,13-15,17-19H2,1-9H3/t21?,23?,26-/m0/s1
InChIKeyOHRSHHJNDCITPI-KXUMESBHSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The IUPAC name of (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one (CID 57087644) is (2S)-6-[2-[tert-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-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The canonical SMILES for (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one is CC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
The InChIKey is OHRSHHJNDCITPI-KXUMESBHSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-20(2)12-14-23(27)21(3)11-10-17-26(7)24(28)15-13-22(19-29-26)16-18-30-31(8,9)25(4,5)6/h12,16,21,23,27H,10-11,13-15,17-19H2,1-9H3/t21?,23?,26-/m0/s1.
What are the key properties of (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one?
(2S)-6-[2-[tert-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, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one is sourced from PubChem (CID 57087644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).