2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate

C32H64O7Si3 — CID 102582080

IUPAC2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate
SMILESC=CCC(C)(CC(=O)CC(CC(CC(=O)OCC[Si](C)(C)C)O[Si](CC)(CC)CC)OC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C32H64O7Si3/c1-13-20-32(9,39-42(17-5,18-6)19-7)26-28(34)23-29(37-27(8)33)24-30(38-41(14-2,15-3)16-4)25-31(35)36-21-22-40(10,11)12/h13,29-30H,1,14-26H2,2-12H3
InChIKeyUWLCZQSMXZXPIU-UHFFFAOYSA-N
MW645.12 g/mol
LogP8.68
Rot. Bonds24

About 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate

2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate (PubChem CID 102582080) has the molecular formula C32H64O7Si3 and a molecular weight of 645.12 g/mol. Its IUPAC name is 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate
PubChem CID102582080
Molecular FormulaC32H64O7Si3
Molecular Weight645.12 g/mol
Exact Mass644.40
IUPAC Name2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate
SMILESC=CCC(C)(CC(=O)CC(CC(CC(=O)OCC[Si](C)(C)C)O[Si](CC)(CC)CC)OC(C)=O)O[Si](CC)(CC)CC
InChIInChI=1S/C32H64O7Si3/c1-13-20-32(9,39-42(17-5,18-6)19-7)26-28(34)23-29(37-27(8)33)24-30(38-41(14-2,15-3)16-4)25-31(35)36-21-22-40(10,11)12/h13,29-30H,1,14-26H2,2-12H3
InChIKeyUWLCZQSMXZXPIU-UHFFFAOYSA-N
XLogP8.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate with MolForge

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Launch Full Analysis

Related Compounds

(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
CID 11768053
(4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 21722574
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
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-triethylsilyloxydodec-8-enoate
CID 57342229
[(4R,6R,9R)-6-acetyl-9-methyl-8-oxo-10-tri(propan-2-yl)silyloxydec-1-en-4-yl] 2,2-dimethylpropanoate
CID 134848352
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(4R)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 134917920
(3R,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 134919207
(3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 134919208

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate?
The IUPAC name of 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate (CID 102582080) is 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate?
The canonical SMILES for 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate is C=CCC(C)(CC(=O)CC(CC(CC(=O)OCC[Si](C)(C)C)O[Si](CC)(CC)CC)OC(C)=O)O[Si](CC)(CC)CC.
What is the InChIKey of 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate?
The InChIKey is UWLCZQSMXZXPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O7Si3/c1-13-20-32(9,39-42(17-5,18-6)19-7)26-28(34)23-29(37-27(8)33)24-30(38-41(14-2,15-3)16-4)25-31(35)36-21-22-40(10,11)12/h13,29-30H,1,14-26H2,2-12H3.
What are the key properties of 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate?
2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate has a molecular weight of 645.12 g/mol, XLogP of 8.68, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 5-acetyloxy-9-methyl-7-oxo-3,9-bis(triethylsilyloxy)dodec-11-enoate is sourced from PubChem (CID 102582080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).