4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one

C23H36O3SSi — CID 139608757

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
SMILESCOC=CC(C)(Sc1ccccc1)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3SSi/c1-22(2,3)28(6,7)26-21-14-13-18(24)17-20(21)23(4,15-16-25-5)27-19-11-9-8-10-12-19/h8-12,15-16,20-21H,13-14,17H2,1-7H3
InChIKeyISRYAPOHTCKRBZ-UHFFFAOYSA-N
MW420.69 g/mol
LogP6.46
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one (PubChem CID 139608757) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
PubChem CID139608757
Molecular FormulaC23H36O3SSi
Molecular Weight420.69 g/mol
Exact Mass420.22
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
SMILESCOC=CC(C)(Sc1ccccc1)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O3SSi/c1-22(2,3)28(6,7)26-21-14-13-18(24)17-20(21)23(4,15-16-25-5)27-19-11-9-8-10-12-19/h8-12,15-16,20-21H,13-14,17H2,1-7H3
InChIKeyISRYAPOHTCKRBZ-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-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 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one (CID 139608757) is 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one is COC=CC(C)(Sc1ccccc1)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one?
The InChIKey is ISRYAPOHTCKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-22(2,3)28(6,7)26-21-14-13-18(24)17-20(21)23(4,15-16-25-5)27-19-11-9-8-10-12-19/h8-12,15-16,20-21H,13-14,17H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one has a molecular weight of 420.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one is sourced from PubChem (CID 139608757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).