methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate

C33H60O4Si2 — CID 146162789

IUPACmethyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
SMILESCC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h14-15,18-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b15-14-,20-18-,21-19-,25-22+,26-23+/t29-,30-/m1/s1
InChIKeyGDKUCHAMSHTKBH-YESQHXFSSA-N
MW577.01 g/mol
LogP10.08
Rot. Bonds17

About methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate

methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate (PubChem CID 146162789) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate.

Molecular Properties

Compound Namemethyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
PubChem CID146162789
Molecular FormulaC33H60O4Si2
Molecular Weight577.01 g/mol
Exact Mass576.40
IUPAC Namemethyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
SMILESCC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h14-15,18-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b15-14-,20-18-,21-19-,25-22+,26-23+/t29-,30-/m1/s1
InChIKeyGDKUCHAMSHTKBH-YESQHXFSSA-N
XLogP10.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate?
The IUPAC name of methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate (CID 146162789) is methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate.
What is the SMILES notation for methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate?
The canonical SMILES for methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate is CC[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate?
The InChIKey is GDKUCHAMSHTKBH-YESQHXFSSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h14-15,18-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b15-14-,20-18-,21-19-,25-22+,26-23+/t29-,30-/m1/s1.
What are the key properties of methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate?
methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate has a molecular weight of 577.01 g/mol, XLogP of 10.08, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate is sourced from PubChem (CID 146162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).