[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate

C35H68O7SSi — CID 11125198

IUPAC[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCOC(=O)C(C)(C)C)OCSC)/C(C)=C/C[C@@H](C)C[C@H](C=O)OC
InChIInChI=1S/C35H68O7SSi/c1-25(22-29(23-36)38-11)16-17-26(2)30(39-12)19-18-27(3)32(42-44(14,15)35(8,9)10)28(4)31(41-24-43-13)20-21-40-33(37)34(5,6)7/h17,23,25,27-32H,16,18-22,24H2,1-15H3/b26-17+/t25-,27-,28-,29-,30+,31-,32-/m1/s1
InChIKeyNJJRHWSKXFYVOG-PYJKVBBHSA-N
MW661.08 g/mol
LogP8.71
Rot. Bonds22

About [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate

[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate (PubChem CID 11125198) has the molecular formula C35H68O7SSi and a molecular weight of 661.08 g/mol. Its IUPAC name is [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate
PubChem CID11125198
Molecular FormulaC35H68O7SSi
Molecular Weight661.08 g/mol
Exact Mass660.45
IUPAC Name[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCOC(=O)C(C)(C)C)OCSC)/C(C)=C/C[C@@H](C)C[C@H](C=O)OC
InChIInChI=1S/C35H68O7SSi/c1-25(22-29(23-36)38-11)16-17-26(2)30(39-12)19-18-27(3)32(42-44(14,15)35(8,9)10)28(4)31(41-24-43-13)20-21-40-33(37)34(5,6)7/h17,23,25,27-32H,16,18-22,24H2,1-15H3/b26-17+/t25-,27-,28-,29-,30+,31-,32-/m1/s1
InChIKeyNJJRHWSKXFYVOG-PYJKVBBHSA-N
XLogP8.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate (CID 11125198) is [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate is CO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCOC(=O)C(C)(C)C)OCSC)/C(C)=C/C[C@@H](C)C[C@H](C=O)OC.
What is the InChIKey of [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate?
The InChIKey is NJJRHWSKXFYVOG-PYJKVBBHSA-N. The full InChI is InChI=1S/C35H68O7SSi/c1-25(22-29(23-36)38-11)16-17-26(2)30(39-12)19-18-27(3)32(42-44(14,15)35(8,9)10)28(4)31(41-24-43-13)20-21-40-33(37)34(5,6)7/h17,23,25,27-32H,16,18-22,24H2,1-15H3/b26-17+/t25-,27-,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate?
[(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate has a molecular weight of 661.08 g/mol, XLogP of 8.71, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5R,6R,9S,13R,15R)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-16-oxohexadec-10-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11125198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).