methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate

C26H54O3SiSn — CID 57407910

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C14H27O3Si.3C4H9.Sn/c1-8-12(10-9-11-13(15)16-5)17-18(6,7)14(2,3)4;3*1-3-4-2;/h1,8,12H,9-11H2,2-7H3;3*1,3-4H2,2H3;/t12-;;;;/m1..../s1
InChIKeyDOTKSSXITJUXTF-HHUWXINPSA-N
MW561.51 g/mol
LogP8.66
Rot. Bonds17

About methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate

methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate (PubChem CID 57407910) has the molecular formula C26H54O3SiSn and a molecular weight of 561.51 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
PubChem CID57407910
Molecular FormulaC26H54O3SiSn
Molecular Weight561.51 g/mol
Exact Mass562.29
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C14H27O3Si.3C4H9.Sn/c1-8-12(10-9-11-13(15)16-5)17-18(6,7)14(2,3)4;3*1-3-4-2;/h1,8,12H,9-11H2,2-7H3;3*1,3-4H2,2H3;/t12-;;;;/m1..../s1
InChIKeyDOTKSSXITJUXTF-HHUWXINPSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(3R)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 173153144
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 89058029
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
(1E,3S,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-bis(tributylstannyl)hexa-1,5-dien-3-ol
CID 177475405
methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
CID 168934245
trimethyl-[(E)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 19846630
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463532
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
CID 10006194
(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannyl-5-tri(propan-2-yl)silyloxyhept-6-en-1-ol
CID 11468178
[(1E,5S,6S,7E,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxo-1-tributylstannyltrideca-1,7-dien-5-yl] carbamate
CID 177496074

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate (CID 57407910) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate is CCCC[Sn](/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate?
The InChIKey is DOTKSSXITJUXTF-HHUWXINPSA-N. The full InChI is InChI=1S/C14H27O3Si.3C4H9.Sn/c1-8-12(10-9-11-13(15)16-5)17-18(6,7)14(2,3)4;3*1-3-4-2;/h1,8,12H,9-11H2,2-7H3;3*1,3-4H2,2H3;/t12-;;;;/m1..../s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate?
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate has a molecular weight of 561.51 g/mol, XLogP of 8.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate is sourced from PubChem (CID 57407910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).