tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate

C38H78O6Si3 — CID 57342227

IUPACtert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O6Si3/c1-22-47(23-2,24-3)44-34(30(6)33(29(5)25-28(4)27-39)43-46(20,21)37(13,14)15)38(16,17)31(26-32(40)41-35(7,8)9)42-45(18,19)36(10,11)12/h25,27-28,30-31,33-34H,22-24,26H2,1-21H3/b29-25+/t28-,30-,31-,33+,34+/m1/s1
InChIKeyLYNVEJPQJJXHDO-PMZYZWIZSA-N
MW715.29 g/mol
LogP11.33
Rot. Bonds18

About tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate

tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate (PubChem CID 57342227) has the molecular formula C38H78O6Si3 and a molecular weight of 715.29 g/mol. Its IUPAC name is tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate
PubChem CID57342227
Molecular FormulaC38H78O6Si3
Molecular Weight715.29 g/mol
Exact Mass714.51
IUPAC Nametert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O6Si3/c1-22-47(23-2,24-3)44-34(30(6)33(29(5)25-28(4)27-39)43-46(20,21)37(13,14)15)38(16,17)31(26-32(40)41-35(7,8)9)42-45(18,19)36(10,11)12/h25,27-28,30-31,33-34H,22-24,26H2,1-21H3/b29-25+/t28-,30-,31-,33+,34+/m1/s1
InChIKeyLYNVEJPQJJXHDO-PMZYZWIZSA-N
XLogP11.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate?
The IUPAC name of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate (CID 57342227) is tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate.
What is the SMILES notation for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate?
The canonical SMILES for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate is CC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate?
The InChIKey is LYNVEJPQJJXHDO-PMZYZWIZSA-N. The full InChI is InChI=1S/C38H78O6Si3/c1-22-47(23-2,24-3)44-34(30(6)33(29(5)25-28(4)27-39)43-46(20,21)37(13,14)15)38(16,17)31(26-32(40)41-35(7,8)9)42-45(18,19)36(10,11)12/h25,27-28,30-31,33-34H,22-24,26H2,1-21H3/b29-25+/t28-,30-,31-,33+,34+/m1/s1.
What are the key properties of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate?
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate has a molecular weight of 715.29 g/mol, XLogP of 11.33, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate is sourced from PubChem (CID 57342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).