methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate

C35H62O4Si2 — CID 175900421

IUPACmethyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](/C=C/C=C/C=C/[C@H](C/C=C\C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)28-23-19-20-24-29-32(39-41(11,12)35(5,6)7)27-22-17-15-16-18-25-30-33(36)37-8/h14,16-24,28-29,31-32H,13,15,25-27,30H2,1-12H3/b18-16-,20-19+,21-14-,22-17-,28-23+,29-24+/t31-,32-/m0/s1
InChIKeyBLICYZLVONNNHS-NSNPPDTRSA-N
MW603.05 g/mol
LogP10.64
Rot. Bonds18

About methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate

methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate (PubChem CID 175900421) has the molecular formula C35H62O4Si2 and a molecular weight of 603.05 g/mol. Its IUPAC name is methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate
PubChem CID175900421
Molecular FormulaC35H62O4Si2
Molecular Weight603.05 g/mol
Exact Mass602.42
IUPAC Namemethyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](/C=C/C=C/C=C/[C@H](C/C=C\C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)28-23-19-20-24-29-32(39-41(11,12)35(5,6)7)27-22-17-15-16-18-25-30-33(36)37-8/h14,16-24,28-29,31-32H,13,15,25-27,30H2,1-12H3/b18-16-,20-19+,21-14-,22-17-,28-23+,29-24+/t31-,32-/m0/s1
InChIKeyBLICYZLVONNNHS-NSNPPDTRSA-N
XLogP10.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.05
LogP ≤ 510.64
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'}

Analyze methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate?
The IUPAC name of methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate (CID 175900421) is methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate.
What is the SMILES notation for methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate?
The canonical SMILES for methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](/C=C/C=C/C=C/[C@H](C/C=C\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,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate?
The InChIKey is BLICYZLVONNNHS-NSNPPDTRSA-N. The full InChI is InChI=1S/C35H62O4Si2/c1-13-14-21-26-31(38-40(9,10)34(2,3)4)28-23-19-20-24-29-32(39-41(11,12)35(5,6)7)27-22-17-15-16-18-25-30-33(36)37-8/h14,16-24,28-29,31-32H,13,15,25-27,30H2,1-12H3/b18-16-,20-19+,21-14-,22-17-,28-23+,29-24+/t31-,32-/m0/s1.
What are the key properties of methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate?
methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 603.05 g/mol, XLogP of 10.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10S,11E,13E,15E,17S,19Z)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 175900421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).