ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate

C40H60O5Si2 — CID 11700349

IUPACethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C40H60O5Si2/c1-10-42-39(41)28-22-14-17-23-34-30-38(45-46(11-2,12-3)13-4)33(6)37(44-34)29-32(5)31-43-47(40(7,8)9,35-24-18-15-19-25-35)36-26-20-16-21-27-36/h14-22,24-29,33-34,37-38H,10-13,23,30-31H2,1-9H3/b17-14+,28-22+,32-29-/t33-,34-,37+,38-/m0/s1
InChIKeyAUMSYMNJIVLGCN-QRBFXEHBSA-N
MW677.09 g/mol
LogP8.76
Rot. Bonds16

About ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate

ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate (PubChem CID 11700349) has the molecular formula C40H60O5Si2 and a molecular weight of 677.09 g/mol. Its IUPAC name is ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate
PubChem CID11700349
Molecular FormulaC40H60O5Si2
Molecular Weight677.09 g/mol
Exact Mass676.40
IUPAC Nameethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C40H60O5Si2/c1-10-42-39(41)28-22-14-17-23-34-30-38(45-46(11-2,12-3)13-4)33(6)37(44-34)29-32(5)31-43-47(40(7,8)9,35-24-18-15-19-25-35)36-26-20-16-21-27-36/h14-22,24-29,33-34,37-38H,10-13,23,30-31H2,1-9H3/b17-14+,28-22+,32-29-/t33-,34-,37+,38-/m0/s1
InChIKeyAUMSYMNJIVLGCN-QRBFXEHBSA-N
XLogP8.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.09
LogP ≤ 58.76
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'}

Analyze ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate (CID 11700349) is ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate is CCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](/C=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate?
The InChIKey is AUMSYMNJIVLGCN-QRBFXEHBSA-N. The full InChI is InChI=1S/C40H60O5Si2/c1-10-42-39(41)28-22-14-17-23-34-30-38(45-46(11-2,12-3)13-4)33(6)37(44-34)29-32(5)31-43-47(40(7,8)9,35-24-18-15-19-25-35)36-26-20-16-21-27-36/h14-22,24-29,33-34,37-38H,10-13,23,30-31H2,1-9H3/b17-14+,28-22+,32-29-/t33-,34-,37+,38-/m0/s1.
What are the key properties of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate?
ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate has a molecular weight of 677.09 g/mol, XLogP of 8.76, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-5-methyl-4-triethylsilyloxyoxan-2-yl]hexa-2,4-dienoate is sourced from PubChem (CID 11700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).