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

C29H54O6Si2 — CID 134841639

IUPACethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,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-BFXJVEPLSA-N
MW554.92 g/mol
LogP7.22
Rot. Bonds13

About ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,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-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (PubChem CID 134841639) 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-[(2S,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-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
PubChem CID134841639
Molecular FormulaC29H54O6Si2
Molecular Weight554.92 g/mol
Exact Mass554.35
IUPAC Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,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-BFXJVEPLSA-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-[(2S,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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Related Compounds

methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 135014185
(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione
CID 135066739
(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
CID 11113710
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-formyloxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
CID 11269486
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
CID 11398772
[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11443356
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
(3S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]butanal
CID 11664487
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde
CID 11732084
[(1S,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 102211790
(2S)-3-[(1R,2R,4E,7S,10E,12E,14R,15S,16R)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-9-oxo-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-7-yl]-2-methylpropanal
CID 102314070

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,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-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (CID 134841639) is ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,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-[(2S,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-[(2S,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-[(2S,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-BFXJVEPLSA-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-[(2S,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-[(2S,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-[(2S,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 134841639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).