ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate

C27H48O5Si — CID 14081619

IUPACethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate
SMILESCCOC(=O)/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)OC1CCCCO1
InChIInChI=1S/C27H48O5Si/c1-10-29-24(28)18-14-12-11-13-17-21(2)26(32-33(8,9)27(5,6)7)22(3)23(4)31-25-19-15-16-20-30-25/h11-14,17-18,21-23,25-26H,10,15-16,19-20H2,1-9H3/b12-11+,17-13+,18-14+/t21-,22-,23-,25?,26+/m0/s1
InChIKeyLQBDUCQVYSJHQA-DDLMIJLFSA-N
MW480.76 g/mol
LogP6.81
Rot. Bonds12

About ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate

ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate (PubChem CID 14081619) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate
PubChem CID14081619
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Nameethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate
SMILESCCOC(=O)/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)OC1CCCCO1
InChIInChI=1S/C27H48O5Si/c1-10-29-24(28)18-14-12-11-13-17-21(2)26(32-33(8,9)27(5,6)7)22(3)23(4)31-25-19-15-16-20-30-25/h11-14,17-18,21-23,25-26H,10,15-16,19-20H2,1-9H3/b12-11+,17-13+,18-14+/t21-,22-,23-,25?,26+/m0/s1
InChIKeyLQBDUCQVYSJHQA-DDLMIJLFSA-N
XLogP6.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate with MolForge

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Related Compounds

(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal
CID 14081623
methyl (2Z,4E,6R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6-methylnona-2,4-dienoate
CID 15981705
(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
CID 25186475
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
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
ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
CID 134866147
[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 134982257
ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
CID 134982850
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate
CID 139252223
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533
Methyl 7-hydroxy-9-(methoxymethoxy)-6,8-dimethyl-2,4-nonadienoate, (E,E)-, TBDMS derivative
CID 5364267

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate (CID 14081619) is ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate is CCOC(=O)/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)OC1CCCCO1.
What is the InChIKey of ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate?
The InChIKey is LQBDUCQVYSJHQA-DDLMIJLFSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-10-29-24(28)18-14-12-11-13-17-21(2)26(32-33(8,9)27(5,6)7)22(3)23(4)31-25-19-15-16-20-30-25/h11-14,17-18,21-23,25-26H,10,15-16,19-20H2,1-9H3/b12-11+,17-13+,18-14+/t21-,22-,23-,25?,26+/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate?
ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate has a molecular weight of 480.76 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate is sourced from PubChem (CID 14081619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).