ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate

C33H56O5Si — CID 101257963

IUPACethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C33H56O5Si/c1-14-23(3)20-24(4)31(38-39(12,13)33(8,9)10)27(7)30(25(5)21-26(6)32(34)36-15-2)37-22-28-16-18-29(35-11)19-17-28/h14,16-19,21,24-25,27,30-31H,15,20,22H2,1-13H3/b23-14+,26-21+/t24-,25+,27+,30-,31+/m0/s1
InChIKeyJIKPXTKELXLXIW-CYFJKLOVSA-N
MW560.89 g/mol
LogP8.74
Rot. Bonds15

About ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate

ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate (PubChem CID 101257963) has the molecular formula C33H56O5Si and a molecular weight of 560.89 g/mol. Its IUPAC name is ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
PubChem CID101257963
Molecular FormulaC33H56O5Si
Molecular Weight560.89 g/mol
Exact Mass560.39
IUPAC Nameethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C33H56O5Si/c1-14-23(3)20-24(4)31(38-39(12,13)33(8,9)10)27(7)30(25(5)21-26(6)32(34)36-15-2)37-22-28-16-18-29(35-11)19-17-28/h14,16-19,21,24-25,27,30-31H,15,20,22H2,1-13H3/b23-14+,26-21+/t24-,25+,27+,30-,31+/m0/s1
InChIKeyJIKPXTKELXLXIW-CYFJKLOVSA-N
XLogP8.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 58.74
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'}

Analyze ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
methyl (2R,3S,4S,5S,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,5,11,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-19-[(4-methoxyphenyl)methoxy]-2,4,10,12,14,16,18,20-octamethyl-7-oxotetracosa-8,13,21,23-tetraenoate
CID 11194132
(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
ethyl (E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 10949401
ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate
CID 16749503
6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
CID 23583969
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
CID 102142229
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]oct-2-enoate
CID 24756277

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?
The IUPAC name of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate (CID 101257963) is ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate.
What is the SMILES notation for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?
The canonical SMILES for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate is C/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?
The InChIKey is JIKPXTKELXLXIW-CYFJKLOVSA-N. The full InChI is InChI=1S/C33H56O5Si/c1-14-23(3)20-24(4)31(38-39(12,13)33(8,9)10)27(7)30(25(5)21-26(6)32(34)36-15-2)37-22-28-16-18-29(35-11)19-17-28/h14,16-19,21,24-25,27,30-31H,15,20,22H2,1-13H3/b23-14+,26-21+/t24-,25+,27+,30-,31+/m0/s1.
What are the key properties of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate has a molecular weight of 560.89 g/mol, XLogP of 8.74, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate is sourced from PubChem (CID 101257963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).