(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one

C19H28O2SSi — CID 56600215

IUPAC(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@](C)(Sc2ccccc2)C1
InChIInChI=1S/C19H28O2SSi/c1-18(2,3)23(5,6)21-15-12-13-17(20)19(4,14-15)22-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3/t15-,19-/m1/s1
InChIKeyIKMUKMFXHGTSMU-DNVCBOLYSA-N
MW348.58 g/mol
LogP5.46
Rot. Bonds4

About (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one

(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 56600215) has the molecular formula C19H28O2SSi and a molecular weight of 348.58 g/mol. Its IUPAC name is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
PubChem CID56600215
Molecular FormulaC19H28O2SSi
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Name(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@](C)(Sc2ccccc2)C1
InChIInChI=1S/C19H28O2SSi/c1-18(2,3)23(5,6)21-15-12-13-17(20)19(4,14-15)22-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3/t15-,19-/m1/s1
InChIKeyIKMUKMFXHGTSMU-DNVCBOLYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
CID 15040854
2-Phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 24812690
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
7-[4,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
CID 139654222
1-(Benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxyhexan-2-one
CID 10760631
(Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one
CID 10938713
(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 11653174
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 11660290
(4aR,8aR)-2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 21583370
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 56600213

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one (CID 56600215) is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@](C)(Sc2ccccc2)C1.
What is the InChIKey of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is IKMUKMFXHGTSMU-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H28O2SSi/c1-18(2,3)23(5,6)21-15-12-13-17(20)19(4,14-15)22-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3/t15-,19-/m1/s1.
What are the key properties of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 348.58 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 56600215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).