3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one

C35H36O3SSi — CID 139608710

IUPAC3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O3SSi/c1-27(26-37-3)35(2,39-29-16-8-4-9-17-29)33-24-28(36)25-34(33)38-40(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,26,33-34H,24-25H2,1-3H3
InChIKeyOIUDLSBJPQTDJF-UHFFFAOYSA-N
MW564.82 g/mol
LogP6.12
Rot. Bonds10

About 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one

3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one (PubChem CID 139608710) has the molecular formula C35H36O3SSi and a molecular weight of 564.82 g/mol. Its IUPAC name is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
PubChem CID139608710
Molecular FormulaC35H36O3SSi
Molecular Weight564.82 g/mol
Exact Mass564.22
IUPAC Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O3SSi/c1-27(26-37-3)35(2,39-29-16-8-4-9-17-29)33-24-28(36)25-34(33)38-40(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,26,33-34H,24-25H2,1-3H3
InChIKeyOIUDLSBJPQTDJF-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 56.12
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-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

Related Compounds

3-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
CID 139608728
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one
CID 139608767
3-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 139608786
3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycycloheptan-1-one
CID 139608798
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one
CID 10365540
ethyl (Z)-7-[(1S,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]hept-5-enoate
CID 10580661
ethyl 5-[(1S,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
CID 10628366
ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
CID 10676079
ethyl (5Z,8Z,10R)-10-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-oxo-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate
CID 10842513
ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate
CID 10930558
(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one
CID 11455119

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one?
The IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one (CID 139608710) is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one.
What is the SMILES notation for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one?
The canonical SMILES for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one is COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one?
The InChIKey is OIUDLSBJPQTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O3SSi/c1-27(26-37-3)35(2,39-29-16-8-4-9-17-29)33-24-28(36)25-34(33)38-40(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,26,33-34H,24-25H2,1-3H3.
What are the key properties of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one?
3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one has a molecular weight of 564.82 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one is sourced from PubChem (CID 139608710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).