methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate

C27H52O6Si2 — CID 45258845

IUPACmethyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate
SMILESCOC(=O)/C=C/[C@H](/C=C\[C@@H](CCC[C@H](C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O6Si2/c1-21(31-22(2)28)15-14-16-23(32-34(10,11)26(3,4)5)17-18-24(19-20-25(29)30-9)33-35(12,13)27(6,7)8/h17-21,23-24H,14-16H2,1-13H3/b18-17-,20-19+/t21-,23+,24-/m0/s1
InChIKeyPKFFOJXNXDCCPS-JCODZCQBSA-N
MW528.88 g/mol
LogP7.17
Rot. Bonds13

About methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate

methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate (PubChem CID 45258845) has the molecular formula C27H52O6Si2 and a molecular weight of 528.88 g/mol. Its IUPAC name is methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate
PubChem CID45258845
Molecular FormulaC27H52O6Si2
Molecular Weight528.88 g/mol
Exact Mass528.33
IUPAC Namemethyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate
SMILESCOC(=O)/C=C/[C@H](/C=C\[C@@H](CCC[C@H](C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O6Si2/c1-21(31-22(2)28)15-14-16-23(32-34(10,11)26(3,4)5)17-18-24(19-20-25(29)30-9)33-35(12,13)27(6,7)8/h17-21,23-24H,14-16H2,1-13H3/b18-17-,20-19+/t21-,23+,24-/m0/s1
InChIKeyPKFFOJXNXDCCPS-JCODZCQBSA-N
XLogP7.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 57.17
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'}

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Related Compounds

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
5-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-5-methoxyfuran-2-one
CID 11098627
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
(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
[(4R,6R,8S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-1-en-4-yl] prop-2-enoate
CID 11619466
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
CID 25186475
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
[(E,4S)-4-acetyloxy-8-[tert-butyl(dimethyl)silyl]oxy-3-iodooct-2-enyl] acetate
CID 46188085
methyl (2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienoate
CID 57327615
methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate
CID 71739272

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate?
The IUPAC name of methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate (CID 45258845) is methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate.
What is the SMILES notation for methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate?
The canonical SMILES for methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate is COC(=O)/C=C/[C@H](/C=C\[C@@H](CCC[C@H](C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate?
The InChIKey is PKFFOJXNXDCCPS-JCODZCQBSA-N. The full InChI is InChI=1S/C27H52O6Si2/c1-21(31-22(2)28)15-14-16-23(32-34(10,11)26(3,4)5)17-18-24(19-20-25(29)30-9)33-35(12,13)27(6,7)8/h17-21,23-24H,14-16H2,1-13H3/b18-17-,20-19+/t21-,23+,24-/m0/s1.
What are the key properties of methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate?
methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate has a molecular weight of 528.88 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5Z,7R,11S)-11-acetyloxy-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,5-dienoate is sourced from PubChem (CID 45258845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).