(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one

C33H42O3SSi — CID 10530635

IUPAC(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
SMILESCC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCO
InChIInChI=1S/C33H42O3SSi/c1-32(2,3)38(29-17-11-7-12-18-29,30-19-13-8-14-20-30)36-24-22-27(21-23-34)25-31(35)33(4,5)26-37-28-15-9-6-10-16-28/h6-20,22,34H,21,23-26H2,1-5H3/b27-22+
InChIKeyYNDSTKHSGJZBGA-HPNDGRJYSA-N
MW546.85 g/mol
LogP6.65
Rot. Bonds13

About (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one

(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one (PubChem CID 10530635) has the molecular formula C33H42O3SSi and a molecular weight of 546.85 g/mol. Its IUPAC name is (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one.

Molecular Properties

Compound Name(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
PubChem CID10530635
Molecular FormulaC33H42O3SSi
Molecular Weight546.85 g/mol
Exact Mass546.26
IUPAC Name(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
SMILESCC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCO
InChIInChI=1S/C33H42O3SSi/c1-32(2,3)38(29-17-11-7-12-18-29,30-19-13-8-14-20-30)36-24-22-27(21-23-34)25-31(35)33(4,5)26-37-28-15-9-6-10-16-28/h6-20,22,34H,21,23-26H2,1-5H3/b27-22+
InChIKeyYNDSTKHSGJZBGA-HPNDGRJYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 56.65
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 (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-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

Related Compounds

(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one
CID 10508729
(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
CID 10792474
(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 (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The IUPAC name of (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one (CID 10530635) is (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one.
What is the SMILES notation for (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The canonical SMILES for (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one is CC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCO.
What is the InChIKey of (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The InChIKey is YNDSTKHSGJZBGA-HPNDGRJYSA-N. The full InChI is InChI=1S/C33H42O3SSi/c1-32(2,3)38(29-17-11-7-12-18-29,30-19-13-8-14-20-30)36-24-22-27(21-23-34)25-31(35)33(4,5)26-37-28-15-9-6-10-16-28/h6-20,22,34H,21,23-26H2,1-5H3/b27-22+.
What are the key properties of (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one has a molecular weight of 546.85 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one is sourced from PubChem (CID 10530635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).