[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

C51H98O6Si4 — CID 102503134

IUPAC[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
SMILESC=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](/C=C(\C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O6Si4/c1-26-32-44(38-53-58(20,21)49(11,12)13)48(52)54-46(42(10)55-59(22,23)50(14,15)16)35-34-39(7)36-41(9)47(57-61(29-4,30-5)31-6)43(28-3)37-40(8)45(33-27-2)56-60(24,25)51(17,18)19/h26-27,32,34,36-37,42-43,45-47H,1-2,28-31,33,35,38H2,3-25H3/b39-34+,40-37+,41-36+,44-32+/t42-,43+,45+,46+,47+/m1/s1
InChIKeyTVZIPKASJMOEEE-RAZQLWBYSA-N
MW919.68 g/mol
LogP16.05
Rot. Bonds26

About [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (PubChem CID 102503134) has the molecular formula C51H98O6Si4 and a molecular weight of 919.68 g/mol. Its IUPAC name is [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
PubChem CID102503134
Molecular FormulaC51H98O6Si4
Molecular Weight919.68 g/mol
Exact Mass918.64
IUPAC Name[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
SMILESC=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](/C=C(\C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O6Si4/c1-26-32-44(38-53-58(20,21)49(11,12)13)48(52)54-46(42(10)55-59(22,23)50(14,15)16)35-34-39(7)36-41(9)47(57-61(29-4,30-5)31-6)43(28-3)37-40(8)45(33-27-2)56-60(24,25)51(17,18)19/h26-27,32,34,36-37,42-43,45-47H,1-2,28-31,33,35,38H2,3-25H3/b39-34+,40-37+,41-36+,44-32+/t42-,43+,45+,46+,47+/m1/s1
InChIKeyTVZIPKASJMOEEE-RAZQLWBYSA-N
XLogP16.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.68
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate 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
(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
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
CID 11729487
methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate
CID 23629349
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 25022837
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
butyl (2E,4E)-8-ethyl-5-methyl-7-tri(propan-2-yl)silyloxydeca-2,4-dienoate
CID 102343988
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 102503138

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The IUPAC name of [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (CID 102503134) is [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.
What is the SMILES notation for [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The canonical SMILES for [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](/C=C(\C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The InChIKey is TVZIPKASJMOEEE-RAZQLWBYSA-N. The full InChI is InChI=1S/C51H98O6Si4/c1-26-32-44(38-53-58(20,21)49(11,12)13)48(52)54-46(42(10)55-59(22,23)50(14,15)16)35-34-39(7)36-41(9)47(57-61(29-4,30-5)31-6)43(28-3)37-40(8)45(33-27-2)56-60(24,25)51(17,18)19/h26-27,32,34,36-37,42-43,45-47H,1-2,28-31,33,35,38H2,3-25H3/b39-34+,40-37+,41-36+,44-32+/t42-,43+,45+,46+,47+/m1/s1.
What are the key properties of [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate has a molecular weight of 919.68 g/mol, XLogP of 16.05, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is sourced from PubChem (CID 102503134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).