trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate

C31H62O6Si3 — CID 134982504

IUPACtrimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate
SMILESC[C@H](/C=C/C=C/CCC(=O)CC(=O)O[Si](C)(C)C)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C31H62O6Si3/c1-27(17-15-13-14-16-18-28(32)25-30(33)37-39(8,9)10)19-20-29(35-26-34-23-24-38(5,6)7)21-22-36-40(11,12)31(2,3)4/h13-15,17,27,29H,16,18-26H2,1-12H3/b14-13+,17-15+/t27-,29-/m1/s1
InChIKeyXSBXDEZMFPGUOQ-WVQJBJICSA-N
MW615.09 g/mol
LogP8.74
Rot. Bonds21

About trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate

trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate (PubChem CID 134982504) has the molecular formula C31H62O6Si3 and a molecular weight of 615.09 g/mol. Its IUPAC name is trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate.

Molecular Properties

Compound Nametrimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate
PubChem CID134982504
Molecular FormulaC31H62O6Si3
Molecular Weight615.09 g/mol
Exact Mass614.39
IUPAC Nametrimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate
SMILESC[C@H](/C=C/C=C/CCC(=O)CC(=O)O[Si](C)(C)C)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C31H62O6Si3/c1-27(17-15-13-14-16-18-28(32)25-30(33)37-39(8,9)10)19-20-29(35-26-34-23-24-38(5,6)7)21-22-36-40(11,12)31(2,3)4/h13-15,17,27,29H,16,18-26H2,1-12H3/b14-13+,17-15+/t27-,29-/m1/s1
InChIKeyXSBXDEZMFPGUOQ-WVQJBJICSA-N
XLogP8.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
CID 134879522
1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate
CID 100966097

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate?
The IUPAC name of trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate (CID 134982504) is trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate.
What is the SMILES notation for trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate?
The canonical SMILES for trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate is C[C@H](/C=C/C=C/CCC(=O)CC(=O)O[Si](C)(C)C)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate?
The InChIKey is XSBXDEZMFPGUOQ-WVQJBJICSA-N. The full InChI is InChI=1S/C31H62O6Si3/c1-27(17-15-13-14-16-18-28(32)25-30(33)37-39(8,9)10)19-20-29(35-26-34-23-24-38(5,6)7)21-22-36-40(11,12)31(2,3)4/h13-15,17,27,29H,16,18-26H2,1-12H3/b14-13+,17-15+/t27-,29-/m1/s1.
What are the key properties of trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate?
trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate has a molecular weight of 615.09 g/mol, XLogP of 8.74, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (6E,8E,10S,13R)-15-[tert-butyl(dimethyl)silyl]oxy-10-methyl-3-oxo-13-(2-trimethylsilylethoxymethoxy)pentadeca-6,8-dienoate is sourced from PubChem (CID 134982504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).