methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate

C35H58O4Si2 — CID 59372892

IUPACmethyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate
SMILESCC/C=C\C[C@@H](/C=C/C#CCC#C/C=C/[C@H](C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)27-22-18-16-15-17-19-23-28-32(39-41(11,12)35(5,6)7)29-24-20-25-30-33(36)37-8/h14,20-24,27-28,31-32H,13,15,25-26,29-30H2,1-12H3/b21-14-,24-20-,27-22+,28-23+/t31-,32+/m0/s1
InChIKeyNJEQBMQUSQLIRG-SCGCYSGESA-N
MW599.02 g/mol
LogP9.53
Rot. Bonds14

About methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate

methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate (PubChem CID 59372892) has the molecular formula C35H58O4Si2 and a molecular weight of 599.02 g/mol. Its IUPAC name is methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate.

Molecular Properties

Compound Namemethyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate
PubChem CID59372892
Molecular FormulaC35H58O4Si2
Molecular Weight599.02 g/mol
Exact Mass598.39
IUPAC Namemethyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate
SMILESCC/C=C\C[C@@H](/C=C/C#CCC#C/C=C/[C@H](C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)27-22-18-16-15-17-19-23-28-32(39-41(11,12)35(5,6)7)29-24-20-25-30-33(36)37-8/h14,20-24,27-28,31-32H,13,15,25-26,29-30H2,1-12H3/b21-14-,24-20-,27-22+,28-23+/t31-,32+/m0/s1
InChIKeyNJEQBMQUSQLIRG-SCGCYSGESA-N
XLogP9.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 59.53
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate?
The IUPAC name of methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate (CID 59372892) is methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate.
What is the SMILES notation for methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate?
The canonical SMILES for methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate is CC/C=C\C[C@@H](/C=C/C#CCC#C/C=C/[C@H](C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate?
The InChIKey is NJEQBMQUSQLIRG-SCGCYSGESA-N. The full InChI is InChI=1S/C35H58O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)27-22-18-16-15-17-19-23-28-32(39-41(11,12)35(5,6)7)29-24-20-25-30-33(36)37-8/h14,20-24,27-28,31-32H,13,15,25-26,29-30H2,1-12H3/b21-14-,24-20-,27-22+,28-23+/t31-,32+/m0/s1.
What are the key properties of methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate?
methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate has a molecular weight of 599.02 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate is sourced from PubChem (CID 59372892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).