(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one

C39H54O6SSi — CID 10508729

IUPAC(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one
SMILESCOCCOCOCC[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1
InChIInChI=1S/C39H54O6SSi/c1-38(2,3)47(35-18-12-8-13-19-35,36-20-14-9-15-21-36)45-25-22-32(28-33(40)23-24-43-31-44-27-26-42-6)29-37(41)39(4,5)30-46-34-16-10-7-11-17-34/h7-22,33,40H,23-31H2,1-6H3/b32-22+/t33-/m1/s1
InChIKeyIDEYHXQGVFDKBA-BBIZNSKESA-N
MW679.01 g/mol
LogP7.05
Rot. Bonds21

About (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one

(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one (PubChem CID 10508729) has the molecular formula C39H54O6SSi and a molecular weight of 679.01 g/mol. Its IUPAC name is (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one.

Molecular Properties

Compound Name(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one
PubChem CID10508729
Molecular FormulaC39H54O6SSi
Molecular Weight679.01 g/mol
Exact Mass678.34
IUPAC Name(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one
SMILESCOCCOCOCC[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1
InChIInChI=1S/C39H54O6SSi/c1-38(2,3)47(35-18-12-8-13-19-35,36-20-14-9-15-21-36)45-25-22-32(28-33(40)23-24-43-31-44-27-26-42-6)29-37(41)39(4,5)30-46-34-16-10-7-11-17-34/h7-22,33,40H,23-31H2,1-6H3/b32-22+/t33-/m1/s1
InChIKeyIDEYHXQGVFDKBA-BBIZNSKESA-N
XLogP7.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 10461971
(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
CID 10530635
(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one
CID 11768065
(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 177384277

Frequently Asked Questions

What is the IUPAC name of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one?
The IUPAC name of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one (CID 10508729) is (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one.
What is the SMILES notation for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one?
The canonical SMILES for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one is COCCOCOCC[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1.
What is the InChIKey of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one?
The InChIKey is IDEYHXQGVFDKBA-BBIZNSKESA-N. The full InChI is InChI=1S/C39H54O6SSi/c1-38(2,3)47(35-18-12-8-13-19-35,36-20-14-9-15-21-36)45-25-22-32(28-33(40)23-24-43-31-44-27-26-42-6)29-37(41)39(4,5)30-46-34-16-10-7-11-17-34/h7-22,33,40H,23-31H2,1-6H3/b32-22+/t33-/m1/s1.
What are the key properties of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one?
(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one has a molecular weight of 679.01 g/mol, XLogP of 7.05, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one is sourced from PubChem (CID 10508729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).