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

C21H36O5Si — CID 11269486

IUPACethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-formyloxiran-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]1C=O
InChIInChI=1S/C21H36O5Si/c1-10-24-20(23)16(4)12-14(2)11-15(3)18(19-17(13-22)25-19)26-27(8,9)21(5,6)7/h11-13,15,17-19H,10H2,1-9H3/b14-11+,16-12+/t15-,17+,18+,19-/m1/s1
InChIKeyYUEMMZJCNZOETQ-OBWYJHQCSA-N
MW396.60 g/mol
LogP4.43
Rot. Bonds9

About 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

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 (PubChem CID 11269486) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-formyloxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
PubChem CID11269486
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3R)-3-formyloxiran-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]1C=O
InChIInChI=1S/C21H36O5Si/c1-10-24-20(23)16(4)12-14(2)11-15(3)18(19-17(13-22)25-19)26-27(8,9)21(5,6)7/h11-13,15,17-19H,10H2,1-9H3/b14-11+,16-12+/t15-,17+,18+,19-/m1/s1
InChIKeyYUEMMZJCNZOETQ-OBWYJHQCSA-N
XLogP4.43
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-formyloxiran-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-formyloxiran-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-formyloxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (CID 11269486) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1C=O.
What is the InChIKey of 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?
The InChIKey is YUEMMZJCNZOETQ-OBWYJHQCSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-10-24-20(23)16(4)12-14(2)11-15(3)18(19-17(13-22)25-19)26-27(8,9)21(5,6)7/h11-13,15,17-19H,10H2,1-9H3/b14-11+,16-12+/t15-,17+,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 396.60 g/mol, XLogP of 4.43, 9 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-formyloxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 11269486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).