ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate

C29H54O6Si2 — CID 11664032

IUPACethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O6Si2/c1-15-32-27(31)22(4)19-20(2)18-21(3)24(35-37(13,14)29(8,9)10)26-25(33-26)23(16-17-30)34-36(11,12)28(5,6)7/h17-19,21,23-26H,15-16H2,1-14H3/b20-18+,22-19+/t21-,23-,24+,25+,26+/m1/s1
InChIKeyTZWPXWVPLIERIS-GNXVQBARSA-N
MW554.92 g/mol
LogP7.22
Rot. Bonds13

About ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate

ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (PubChem CID 11664032) has the molecular formula C29H54O6Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
PubChem CID11664032
Molecular FormulaC29H54O6Si2
Molecular Weight554.92 g/mol
Exact Mass554.35
IUPAC Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O6Si2/c1-15-32-27(31)22(4)19-20(2)18-21(3)24(35-37(13,14)29(8,9)10)26-25(33-26)23(16-17-30)34-36(11,12)28(5,6)7/h17-19,21,23-26H,15-16H2,1-14H3/b20-18+,22-19+/t21-,23-,24+,25+,26+/m1/s1
InChIKeyTZWPXWVPLIERIS-GNXVQBARSA-N
XLogP7.22
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 57.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (CID 11664032) is ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is CCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The InChIKey is TZWPXWVPLIERIS-GNXVQBARSA-N. The full InChI is InChI=1S/C29H54O6Si2/c1-15-32-27(31)22(4)19-20(2)18-21(3)24(35-37(13,14)29(8,9)10)26-25(33-26)23(16-17-30)34-36(11,12)28(5,6)7/h17-19,21,23-26H,15-16H2,1-14H3/b20-18+,22-19+/t21-,23-,24+,25+,26+/m1/s1.
What are the key properties of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate has a molecular weight of 554.92 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 11664032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).