[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

C28H50O5Si — CID 57134141

IUPAC[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C28H50O5Si/c1-21(2)13-15-25(33-23(4)29)22(3)12-11-18-28(8)26(30)16-14-24(20-31-28)17-19-32-34(9,10)27(5,6)7/h13,17,22,25H,11-12,14-16,18-20H2,1-10H3/t22?,25?,28-/m0/s1
InChIKeyQYNWMEIAFJXYKJ-XUYPSIEWSA-N
MW494.79 g/mol
LogP7.17
Rot. Bonds11

About [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (PubChem CID 57134141) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.

Molecular Properties

Compound Name[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
PubChem CID57134141
Molecular FormulaC28H50O5Si
Molecular Weight494.79 g/mol
Exact Mass494.34
IUPAC Name[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C28H50O5Si/c1-21(2)13-15-25(33-23(4)29)22(3)12-11-18-28(8)26(30)16-14-24(20-31-28)17-19-32-34(9,10)27(5,6)7/h13,17,22,25H,11-12,14-16,18-20H2,1-10H3/t22?,25?,28-/m0/s1
InChIKeyQYNWMEIAFJXYKJ-XUYPSIEWSA-N
XLogP7.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The IUPAC name of [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (CID 57134141) is [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.
What is the SMILES notation for [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The canonical SMILES for [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is CC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The InChIKey is QYNWMEIAFJXYKJ-XUYPSIEWSA-N. The full InChI is InChI=1S/C28H50O5Si/c1-21(2)13-15-25(33-23(4)29)22(3)12-11-18-28(8)26(30)16-14-24(20-31-28)17-19-32-34(9,10)27(5,6)7/h13,17,22,25H,11-12,14-16,18-20H2,1-10H3/t22?,25?,28-/m0/s1.
What are the key properties of [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
[9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate has a molecular weight of 494.79 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is sourced from PubChem (CID 57134141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).