(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one

C30H36O4SSi — CID 11016780

IUPAC(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1
InChIKeyFFVUKSIBLIDCIZ-FUFSCUOVSA-N
MW520.77 g/mol
LogP5.19
Rot. Bonds11

About (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one

(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one (PubChem CID 11016780) has the molecular formula C30H36O4SSi and a molecular weight of 520.77 g/mol. Its IUPAC name is (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
PubChem CID11016780
Molecular FormulaC30H36O4SSi
Molecular Weight520.77 g/mol
Exact Mass520.21
IUPAC Name(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1
InChIKeyFFVUKSIBLIDCIZ-FUFSCUOVSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentan-1-one
CID 11068612
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]oxan-4-one
CID 102028226
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 134937816
(Z,3S,4R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 10696994
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
[(2S)-4-(benzenesulfonyl)-2-methylbutoxy]-tert-butyl-diphenylsilane
CID 10837955
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159
5-(Benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;methane;4-methoxy-5-phenylsulfanylpentan-2-one
CID 157993352
5-(Benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one
CID 159001487

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The IUPAC name of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one (CID 11016780) is (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one.
What is the SMILES notation for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The canonical SMILES for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one is C=CCC(=O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
The InChIKey is FFVUKSIBLIDCIZ-FUFSCUOVSA-N. The full InChI is InChI=1S/C30H36O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,29H,1,16,23H2,2-5H3/t24-,29-/m1/s1.
What are the key properties of (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one?
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one has a molecular weight of 520.77 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 11016780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).