ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate

C36H66O6Si — CID 10897430

IUPACethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate
SMILESCCOC(=O)C(=C\[C@H](C)CC[C@@H](/C=C/[C@H](C)[C@@H]1O[C@@H]([C@H](C)OC)C[C@@H]1C)O[Si](C)(C)C(C)(C)C)/C=C/CCC[C@@H](C)CO
InChIInChI=1S/C36H66O6Si/c1-13-40-35(38)31(18-16-14-15-17-27(3)25-37)23-26(2)19-21-32(42-43(11,12)36(7,8)9)22-20-28(4)34-29(5)24-33(41-34)30(6)39-10/h16,18,20,22-23,26-30,32-34,37H,13-15,17,19,21,24-25H2,1-12H3/b18-16+,22-20+,31-23-/t26-,27-,28+,29+,30+,32+,33-,34+/m1/s1
InChIKeyQACCLBBUVJCGNK-LPXKANSXSA-N
MW623.00 g/mol
LogP8.66
Rot. Bonds19

About ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate

ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate (PubChem CID 10897430) has the molecular formula C36H66O6Si and a molecular weight of 623.00 g/mol. Its IUPAC name is ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate
PubChem CID10897430
Molecular FormulaC36H66O6Si
Molecular Weight623.00 g/mol
Exact Mass622.46
IUPAC Nameethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate
SMILESCCOC(=O)C(=C\[C@H](C)CC[C@@H](/C=C/[C@H](C)[C@@H]1O[C@@H]([C@H](C)OC)C[C@@H]1C)O[Si](C)(C)C(C)(C)C)/C=C/CCC[C@@H](C)CO
InChIInChI=1S/C36H66O6Si/c1-13-40-35(38)31(18-16-14-15-17-27(3)25-37)23-26(2)19-21-32(42-43(11,12)36(7,8)9)22-20-28(4)34-29(5)24-33(41-34)30(6)39-10/h16,18,20,22-23,26-30,32-34,37H,13-15,17,19,21,24-25H2,1-12H3/b18-16+,22-20+,31-23-/t26-,27-,28+,29+,30+,32+,33-,34+/m1/s1
InChIKeyQACCLBBUVJCGNK-LPXKANSXSA-N
XLogP8.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate?
The IUPAC name of ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate (CID 10897430) is ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate.
What is the SMILES notation for ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate?
The canonical SMILES for ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate is CCOC(=O)C(=C\[C@H](C)CC[C@@H](/C=C/[C@H](C)[C@@H]1O[C@@H]([C@H](C)OC)C[C@@H]1C)O[Si](C)(C)C(C)(C)C)/C=C/CCC[C@@H](C)CO.
What is the InChIKey of ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate?
The InChIKey is QACCLBBUVJCGNK-LPXKANSXSA-N. The full InChI is InChI=1S/C36H66O6Si/c1-13-40-35(38)31(18-16-14-15-17-27(3)25-37)23-26(2)19-21-32(42-43(11,12)36(7,8)9)22-20-28(4)34-29(5)24-33(41-34)30(6)39-10/h16,18,20,22-23,26-30,32-34,37H,13-15,17,19,21,24-25H2,1-12H3/b18-16+,22-20+,31-23-/t26-,27-,28+,29+,30+,32+,33-,34+/m1/s1.
What are the key properties of ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate?
ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate has a molecular weight of 623.00 g/mol, XLogP of 8.66, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4R,7S,8E,10S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6R)-7-hydroxy-6-methylhept-1-enyl]-10-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-4-methylundeca-2,8-dienoate is sourced from PubChem (CID 10897430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).