ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate

C34H60O4Si2 — CID 72701906

IUPACethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](CC)(CC)CC
InChIInChI=1S/C34H60O4Si2/c1-13-36-32(35)28-26-24-22-20-18-17-19-21-23-25-27-29(5)33(38-39(11,12)34(8,9)10)30(6)31(7)37-40(14-2,15-3)16-4/h17-31,33H,13-16H2,1-12H3/b19-17+,20-18+,23-21+,24-22+,27-25+,28-26+/t29-,30-,31-,33+/m0/s1
InChIKeyXWIXKFLMBHJPFU-HNPARKEASA-N
MW589.02 g/mol
LogP9.96
Rot. Bonds18

About ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate

ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate (PubChem CID 72701906) has the molecular formula C34H60O4Si2 and a molecular weight of 589.02 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
PubChem CID72701906
Molecular FormulaC34H60O4Si2
Molecular Weight589.02 g/mol
Exact Mass588.40
IUPAC Nameethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](CC)(CC)CC
InChIInChI=1S/C34H60O4Si2/c1-13-36-32(35)28-26-24-22-20-18-17-19-21-23-25-27-29(5)33(38-39(11,12)34(8,9)10)30(6)31(7)37-40(14-2,15-3)16-4/h17-31,33H,13-16H2,1-12H3/b19-17+,20-18+,23-21+,24-22+,27-25+,28-26+/t29-,30-,31-,33+/m0/s1
InChIKeyXWIXKFLMBHJPFU-HNPARKEASA-N
XLogP9.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate with MolForge

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Related Compounds

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
CID 11147490
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid
CID 11718899

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate (CID 72701906) is ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate is CCOC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate?
The InChIKey is XWIXKFLMBHJPFU-HNPARKEASA-N. The full InChI is InChI=1S/C34H60O4Si2/c1-13-36-32(35)28-26-24-22-20-18-17-19-21-23-25-27-29(5)33(38-39(11,12)34(8,9)10)30(6)31(7)37-40(14-2,15-3)16-4/h17-31,33H,13-16H2,1-12H3/b19-17+,20-18+,23-21+,24-22+,27-25+,28-26+/t29-,30-,31-,33+/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate?
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate has a molecular weight of 589.02 g/mol, XLogP of 9.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 72701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).