S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate

C41H68O2SSi — CID 16757215

IUPACS-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
SMILESCCSC(=O)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H68O2SSi/c1-12-44-40(42)29-36(7)27-34(5)25-32(3)23-31(2)24-33(4)26-35(6)28-37(8)30-43-45(41(9,10)11,38-19-15-13-16-20-38)39-21-17-14-18-22-39/h13-22,31-37H,12,23-30H2,1-11H3/t31-,32+,33-,34+,35-,36+,37-/m0/s1
InChIKeyCAGNKRQAYTZZND-NDFPYJPBSA-N
MW653.15 g/mol
LogP11.03
Rot. Bonds20

About S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate

S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate (PubChem CID 16757215) has the molecular formula C41H68O2SSi and a molecular weight of 653.15 g/mol. Its IUPAC name is S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate.

Molecular Properties

Compound NameS-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
PubChem CID16757215
Molecular FormulaC41H68O2SSi
Molecular Weight653.15 g/mol
Exact Mass652.47
IUPAC NameS-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
SMILESCCSC(=O)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H68O2SSi/c1-12-44-40(42)29-36(7)27-34(5)25-32(3)23-31(2)24-33(4)26-35(6)28-37(8)30-43-45(41(9,10)11,38-19-15-13-16-20-38)39-21-17-14-18-22-39/h13-22,31-37H,12,23-30H2,1-11H3/t31-,32+,33-,34+,35-,36+,37-/m0/s1
InChIKeyCAGNKRQAYTZZND-NDFPYJPBSA-N
XLogP11.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate with MolForge

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Related Compounds

methyl (3R,7R,11S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,7,11,15-tetramethylhexadecanoate
CID 11028270
(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one
CID 11101968
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
CID 14189186
S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
CID 16757124
1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
CID 134925558
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
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
3-Phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one
CID 59536972
Octadecyl 6,8-bis(benzylsulfanyl)octanoate
CID 138472814
Hexadecyl 6,8-bis(benzylsulfanyl)octanoate
CID 138472817

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate?
The IUPAC name of S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate (CID 16757215) is S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate.
What is the SMILES notation for S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate?
The canonical SMILES for S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate is CCSC(=O)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate?
The InChIKey is CAGNKRQAYTZZND-NDFPYJPBSA-N. The full InChI is InChI=1S/C41H68O2SSi/c1-12-44-40(42)29-36(7)27-34(5)25-32(3)23-31(2)24-33(4)26-35(6)28-37(8)30-43-45(41(9,10)11,38-19-15-13-16-20-38)39-21-17-14-18-22-39/h13-22,31-37H,12,23-30H2,1-11H3/t31-,32+,33-,34+,35-,36+,37-/m0/s1.
What are the key properties of S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate?
S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate has a molecular weight of 653.15 g/mol, XLogP of 11.03, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate is sourced from PubChem (CID 16757215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).