(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one

C22H34O2SSi — CID 10763009

IUPAC(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CCC(=O)C=C1CCSc1ccccc1
InChIInChI=1S/C22H34O2SSi/c1-21(2,3)26(5,6)24-17-22(4)14-12-19(23)16-18(22)13-15-25-20-10-8-7-9-11-20/h7-11,16H,12-15,17H2,1-6H3/t22-/m0/s1
InChIKeyMWQLDCFFXNFZSP-QFIPXVFZSA-N
MW390.67 g/mol
LogP6.49
Rot. Bonds7

About (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one

(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one (PubChem CID 10763009) has the molecular formula C22H34O2SSi and a molecular weight of 390.67 g/mol. Its IUPAC name is (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
PubChem CID10763009
Molecular FormulaC22H34O2SSi
Molecular Weight390.67 g/mol
Exact Mass390.20
IUPAC Name(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CCC(=O)C=C1CCSc1ccccc1
InChIInChI=1S/C22H34O2SSi/c1-21(2,3)26(5,6)24-17-22(4)14-12-19(23)16-18(22)13-15-25-20-10-8-7-9-11-20/h7-11,16H,12-15,17H2,1-6H3/t22-/m0/s1
InChIKeyMWQLDCFFXNFZSP-QFIPXVFZSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
CID 13352517
2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
CID 15040854
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
6-[tert-butyl(dimethyl)silyl]oxy-1-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 67709024
1-Phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one
CID 10089813
4-(2-Hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal
CID 10381222
(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
CID 10792474
trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one
CID 11410930
8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione
CID 11464028
(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one
CID 15923496
6-[Tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhexan-2-one
CID 19096687
S-benzyl 12-[tert-butyl(dimethyl)silyl]oxydodecanethioate
CID 21587650

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?
The IUPAC name of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one (CID 10763009) is (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)OC[C@]1(C)CCC(=O)C=C1CCSc1ccccc1.
What is the InChIKey of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?
The InChIKey is MWQLDCFFXNFZSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34O2SSi/c1-21(2,3)26(5,6)24-17-22(4)14-12-19(23)16-18(22)13-15-25-20-10-8-7-9-11-20/h7-11,16H,12-15,17H2,1-6H3/t22-/m0/s1.
What are the key properties of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one has a molecular weight of 390.67 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10763009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).