methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate

C21H32O3Si — CID 11417101

IUPACmethyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate
SMILESCOC(=O)/C=C/[C@@H](c1ccccc1)[C@H](C)/C=C\O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3Si/c1-17(15-16-24-25(6,7)21(2,3)4)19(13-14-20(22)23-5)18-11-9-8-10-12-18/h8-17,19H,1-7H3/b14-13+,16-15-/t17-,19-/m1/s1
InChIKeyGUQTUWGRGGZHOT-MKYGHCBJSA-N
MW360.57 g/mol
LogP5.67
Rot. Bonds7

About methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate

methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate (PubChem CID 11417101) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate
PubChem CID11417101
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Namemethyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate
SMILESCOC(=O)/C=C/[C@@H](c1ccccc1)[C@H](C)/C=C\O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3Si/c1-17(15-16-24-25(6,7)21(2,3)4)19(13-14-20(22)23-5)18-11-9-8-10-12-18/h8-17,19H,1-7H3/b14-13+,16-15-/t17-,19-/m1/s1
InChIKeyGUQTUWGRGGZHOT-MKYGHCBJSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate?
The IUPAC name of methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate (CID 11417101) is methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate is COC(=O)/C=C/[C@@H](c1ccccc1)[C@H](C)/C=C\O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate?
The InChIKey is GUQTUWGRGGZHOT-MKYGHCBJSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-17(15-16-24-25(6,7)21(2,3)4)19(13-14-20(22)23-5)18-11-9-8-10-12-18/h8-17,19H,1-7H3/b14-13+,16-15-/t17-,19-/m1/s1.
What are the key properties of methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate?
methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate has a molecular weight of 360.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5S,6Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylhepta-2,6-dienoate is sourced from PubChem (CID 11417101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).