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

C20H30O3SSi — CID 139608767

IUPAC3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-15(14-22-3)20(2,24-17-10-8-7-9-11-17)18-12-16(21)13-19(18)23-25(4,5)6/h7-11,14,18-19H,12-13H2,1-6H3
InChIKeyBGFKDVMNTRWNOE-UHFFFAOYSA-N
MW378.61 g/mol
LogP5.29
Rot. Bonds7

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

3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one (PubChem CID 139608767) has the molecular formula C20H30O3SSi and a molecular weight of 378.61 g/mol. Its IUPAC name is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one
PubChem CID139608767
Molecular FormulaC20H30O3SSi
Molecular Weight378.61 g/mol
Exact Mass378.17
IUPAC Name3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C
InChIInChI=1S/C20H30O3SSi/c1-15(14-22-3)20(2,24-17-10-8-7-9-11-17)18-12-16(21)13-19(18)23-25(4,5)6/h7-11,14,18-19H,12-13H2,1-6H3
InChIKeyBGFKDVMNTRWNOE-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.29
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'}

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Related Compounds

(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
CID 134936801
3-(1-Phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
CID 10735635
methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate
CID 11093062
2-Ethyl-3-[methoxy(phenylsulfanyl)(trimethylsilyl)methyl]cyclopentan-1-one
CID 13877242
2-methylidene-3-[(E)-1-phenylsulfanyloct-2-enyl]-4-trimethylsilyloxycyclopentan-1-one
CID 20330579
Methyl 7-[2-(benzenesulfinylmethyl)-5-oxo-3-trimethylsilyloxycyclopentyl]heptanoate
CID 53768602
2-Methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
CID 70585642
3-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 85095465
3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
CID 139608710
3-Ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 139608722

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one?
The IUPAC name of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one (CID 139608767) is 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one.
What is the SMILES notation for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one?
The canonical SMILES for 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one is COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C.
What is the InChIKey of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one?
The InChIKey is BGFKDVMNTRWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3SSi/c1-15(14-22-3)20(2,24-17-10-8-7-9-11-17)18-12-16(21)13-19(18)23-25(4,5)6/h7-11,14,18-19H,12-13H2,1-6H3.
What are the key properties of 3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one?
3-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-trimethylsilyloxycyclopentan-1-one has a molecular weight of 378.61 g/mol, XLogP of 5.29, 7 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-trimethylsilyloxycyclopentan-1-one is sourced from PubChem (CID 139608767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).