(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one

C19H28O3SSi — CID 56601256

IUPAC(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H28O3SSi/c1-13-12-15(22-24(5,6)19(2,3)4)17(21)18(16(13)20)23-14-10-8-7-9-11-14/h7-12,15,17-18,21H,1-6H3/t15-,17+,18+/m0/s1
InChIKeyXRKDFMYKAVXSBU-CGTJXYLNSA-N
MW364.58 g/mol
LogP4.43
Rot. Bonds4

About (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one

(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 56601256) has the molecular formula C19H28O3SSi and a molecular weight of 364.58 g/mol. Its IUPAC name is (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one
PubChem CID56601256
Molecular FormulaC19H28O3SSi
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H28O3SSi/c1-13-12-15(22-24(5,6)19(2,3)4)17(21)18(16(13)20)23-14-10-8-7-9-11-14/h7-12,15,17-18,21H,1-6H3/t15-,17+,18+/m0/s1
InChIKeyXRKDFMYKAVXSBU-CGTJXYLNSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one (CID 56601256) is (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one is CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](Sc2ccccc2)C1=O.
What is the InChIKey of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is XRKDFMYKAVXSBU-CGTJXYLNSA-N. The full InChI is InChI=1S/C19H28O3SSi/c1-13-12-15(22-24(5,6)19(2,3)4)17(21)18(16(13)20)23-14-10-8-7-9-11-14/h7-12,15,17-18,21H,1-6H3/t15-,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one?
(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 364.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 56601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).