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

C30H56O5Si2 — CID 11398772

IUPACethyl (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
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C30H56O5Si2/c1-16-18-24(34-36(12,13)29(6,7)8)26-27(33-26)25(35-37(14,15)30(9,10)11)22(4)19-21(3)20-23(5)28(31)32-17-2/h16,19-20,22,24-27H,1,17-18H2,2-15H3/b21-19+,23-20+/t22-,24-,25+,26+,27+/m1/s1
InChIKeyOEGIDSPOEZHUIF-WLYZQDRYSA-N
MW552.95 g/mol
LogP8.20
Rot. Bonds13

About 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

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 (PubChem CID 11398772) has the molecular formula C30H56O5Si2 and a molecular weight of 552.95 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]oxybut-3-enyl]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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
PubChem CID11398772
Molecular FormulaC30H56O5Si2
Molecular Weight552.95 g/mol
Exact Mass552.37
IUPAC Nameethyl (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
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C30H56O5Si2/c1-16-18-24(34-36(12,13)29(6,7)8)26-27(33-26)25(35-37(14,15)30(9,10)11)22(4)19-21(3)20-23(5)28(31)32-17-2/h16,19-20,22,24-27H,1,17-18H2,2-15H3/b21-19+,23-20+/t22-,24-,25+,26+,27+/m1/s1
InChIKeyOEGIDSPOEZHUIF-WLYZQDRYSA-N
XLogP8.20
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]oxybut-3-enyl]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]oxybut-3-enyl]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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (CID 11398772) is 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.
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]oxybut-3-enyl]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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)OCC.
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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The InChIKey is OEGIDSPOEZHUIF-WLYZQDRYSA-N. The full InChI is InChI=1S/C30H56O5Si2/c1-16-18-24(34-36(12,13)29(6,7)8)26-27(33-26)25(35-37(14,15)30(9,10)11)22(4)19-21(3)20-23(5)28(31)32-17-2/h16,19-20,22,24-27H,1,17-18H2,2-15H3/b21-19+,23-20+/t22-,24-,25+,26+,27+/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]oxybut-3-enyl]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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate has a molecular weight of 552.95 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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]oxybut-3-enyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 11398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).