3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one

C21H32O3SSi — CID 85095465

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCOC=CC(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3SSi/c1-21(2,3)26(5,6)24-19-15-16(22)14-18(19)20(12-13-23-4)25-17-10-8-7-9-11-17/h7-13,18-20H,14-15H2,1-6H3
InChIKeyXQLURFWATPTMSW-UHFFFAOYSA-N
MW392.64 g/mol
LogP5.68
Rot. Bonds7

About 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one

3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (PubChem CID 85095465) has the molecular formula C21H32O3SSi and a molecular weight of 392.64 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
PubChem CID85095465
Molecular FormulaC21H32O3SSi
Molecular Weight392.64 g/mol
Exact Mass392.18
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCOC=CC(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3SSi/c1-21(2,3)26(5,6)24-19-15-16(22)14-18(19)20(12-13-23-4)25-17-10-8-7-9-11-17/h7-13,18-20H,14-15H2,1-6H3
InChIKeyXQLURFWATPTMSW-UHFFFAOYSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 55.68
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-methylcyclopentan-1-one
CID 11068612
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylcyclopentan-1-one
CID 100950606
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
CID 134936801
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 134971235
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
CID 10193458
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-(Hydroxymethyl)-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
CID 70585502

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (CID 85095465) is 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is COC=CC(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The InChIKey is XQLURFWATPTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3SSi/c1-21(2,3)26(5,6)24-19-15-16(22)14-18(19)20(12-13-23-4)25-17-10-8-7-9-11-17/h7-13,18-20H,14-15H2,1-6H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one has a molecular weight of 392.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 85095465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).