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

C18H26O2SSi — CID 102181040

IUPAC(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-14-11-12-16(19)17(13-14)21-15-9-7-6-8-10-15/h6-12,14,17H,13H2,1-5H3/t14-,17-/m0/s1
InChIKeyAXSOCJMCFYOSOU-YOEHRIQHSA-N
MW334.56 g/mol
LogP5.07
Rot. Bonds4

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

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 102181040) has the molecular formula C18H26O2SSi and a molecular weight of 334.56 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
PubChem CID102181040
Molecular FormulaC18H26O2SSi
Molecular Weight334.56 g/mol
Exact Mass334.14
IUPAC Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-14-11-12-16(19)17(13-14)21-15-9-7-6-8-10-15/h6-12,14,17H,13H2,1-5H3/t14-,17-/m0/s1
InChIKeyAXSOCJMCFYOSOU-YOEHRIQHSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.56
LogP ≤ 55.07
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

trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 10308806
(4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 11110960
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,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
1-[4,5-Bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone
CID 19000655
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
5-[Tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)pentan-2-one
CID 59850525
7-[4,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
CID 139654222
methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 158806202
(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one
CID 10698264

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one (CID 102181040) is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H](Sc2ccccc2)C1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is AXSOCJMCFYOSOU-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-14-11-12-16(19)17(13-14)21-15-9-7-6-8-10-15/h6-12,14,17H,13H2,1-5H3/t14-,17-/m0/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one?
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 334.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 102181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).