3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one

C29H50O3SSi — CID 54522862

IUPAC3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](CC1OC(=O)C1SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O3SSi/c1-7-8-9-10-11-12-13-14-18-21-25(32-34(5,6)29(2,3)4)22-26-27(28(30)31-26)33-23-24-19-16-15-17-20-24/h15-17,19-20,25-27H,7-14,18,21-23H2,1-6H3/t25-,26?,27?/m1/s1
InChIKeyYRBHWRBAUYWHST-FKDZAPPDSA-N
MW506.87 g/mol
LogP8.92
Rot. Bonds17

About 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one

3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one (PubChem CID 54522862) has the molecular formula C29H50O3SSi and a molecular weight of 506.87 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one
PubChem CID54522862
Molecular FormulaC29H50O3SSi
Molecular Weight506.87 g/mol
Exact Mass506.32
IUPAC Name3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](CC1OC(=O)C1SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O3SSi/c1-7-8-9-10-11-12-13-14-18-21-25(32-34(5,6)29(2,3)4)22-26-27(28(30)31-26)33-23-24-19-16-15-17-20-24/h15-17,19-20,25-27H,7-14,18,21-23H2,1-6H3/t25-,26?,27?/m1/s1
InChIKeyYRBHWRBAUYWHST-FKDZAPPDSA-N
XLogP8.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930458
S-tert-butyl (3R,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930717
[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10950727
ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
CID 11192118
3-benzylsulfanyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
CID 53886146
4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 54004830
(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
CID 57088736
Diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
Ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305898
2-Benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
CID 76413250
(3R,4R)-3-benzylsulfanyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
CID 88438609

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one?
The IUPAC name of 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one (CID 54522862) is 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one is CCCCCCCCCCC[C@H](CC1OC(=O)C1SCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one?
The InChIKey is YRBHWRBAUYWHST-FKDZAPPDSA-N. The full InChI is InChI=1S/C29H50O3SSi/c1-7-8-9-10-11-12-13-14-18-21-25(32-34(5,6)29(2,3)4)22-26-27(28(30)31-26)33-23-24-19-16-15-17-20-24/h15-17,19-20,25-27H,7-14,18,21-23H2,1-6H3/t25-,26?,27?/m1/s1.
What are the key properties of 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one?
3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one has a molecular weight of 506.87 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one is sourced from PubChem (CID 54522862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).