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

C22H34O3SSi — CID 139608786

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCOC=C(C)C(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O3SSi/c1-16(15-24-5)21(26-18-11-9-8-10-12-18)19-13-17(23)14-20(19)25-27(6,7)22(2,3)4/h8-12,15,19-21H,13-14H2,1-7H3
InChIKeyNOXOGWFDNQYYTH-UHFFFAOYSA-N
MW406.66 g/mol
LogP6.07
Rot. Bonds7

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

3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (PubChem CID 139608786) has the molecular formula C22H34O3SSi and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
PubChem CID139608786
Molecular FormulaC22H34O3SSi
Molecular Weight406.66 g/mol
Exact Mass406.20
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCOC=C(C)C(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O3SSi/c1-16(15-24-5)21(26-18-11-9-8-10-12-18)19-13-17(23)14-20(19)25-27(6,7)22(2,3)4/h8-12,15,19-21H,13-14H2,1-7H3
InChIKeyNOXOGWFDNQYYTH-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.07
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-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
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930458
S-tert-butyl (3R,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930717
cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
CID 134936801
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 134971235
(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one
CID 15687833

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (CID 139608786) is 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is COC=C(C)C(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-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The InChIKey is NOXOGWFDNQYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3SSi/c1-16(15-24-5)21(26-18-11-9-8-10-12-18)19-13-17(23)14-20(19)25-27(6,7)22(2,3)4/h8-12,15,19-21H,13-14H2,1-7H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one has a molecular weight of 406.66 g/mol, XLogP of 6.07, 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-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 139608786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).