ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate

C27H52O4Si2 — CID 90884949

IUPACethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate
SMILESCCOC(=O)C=CC=CC(C)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-14-29-25(28)18-16-15-17-22(2)21-23(3)24(31-33(12,13)27(7,8)9)19-20-30-32(10,11)26(4,5)6/h15-18,21,23-24H,14,19-20H2,1-13H3/t23-,24-/m0/s1
InChIKeyOLGVFSKLGXISCF-ZEQRLZLVSA-N
MW496.88 g/mol
LogP8.05
Rot. Bonds12

About ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate

ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate (PubChem CID 90884949) has the molecular formula C27H52O4Si2 and a molecular weight of 496.88 g/mol. Its IUPAC name is ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate
PubChem CID90884949
Molecular FormulaC27H52O4Si2
Molecular Weight496.88 g/mol
Exact Mass496.34
IUPAC Nameethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate
SMILESCCOC(=O)C=CC=CC(C)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-14-29-25(28)18-16-15-17-22(2)21-23(3)24(31-33(12,13)27(7,8)9)19-20-30-32(10,11)26(4,5)6/h15-18,21,23-24H,14,19-20H2,1-13H3/t23-,24-/m0/s1
InChIKeyOLGVFSKLGXISCF-ZEQRLZLVSA-N
XLogP8.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 58.05
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'}

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
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
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
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate?
The IUPAC name of ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate (CID 90884949) is ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate.
What is the SMILES notation for ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate?
The canonical SMILES for ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate is CCOC(=O)C=CC=CC(C)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate?
The InChIKey is OLGVFSKLGXISCF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-14-29-25(28)18-16-15-17-22(2)21-23(3)24(31-33(12,13)27(7,8)9)19-20-30-32(10,11)26(4,5)6/h15-18,21,23-24H,14,19-20H2,1-13H3/t23-,24-/m0/s1.
What are the key properties of ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate?
ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate has a molecular weight of 496.88 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate is sourced from PubChem (CID 90884949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).