methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate

C39H74O5Si3 — CID 90850908

IUPACmethyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate
SMILESCC[C@H](C=CC=CC[C@H](C=CC=CC=C[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-25,27-29,33-35H,18,26,30-32H2,1-17H3/t33-,34+,35-/m1/s1
InChIKeyNQYGCJOGVOGRHG-GVBYMILNSA-N
MW707.27 g/mol
LogP12.08
Rot. Bonds19

About methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate

methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate (PubChem CID 90850908) has the molecular formula C39H74O5Si3 and a molecular weight of 707.27 g/mol. Its IUPAC name is methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate.

Molecular Properties

Compound Namemethyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate
PubChem CID90850908
Molecular FormulaC39H74O5Si3
Molecular Weight707.27 g/mol
Exact Mass706.48
IUPAC Namemethyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate
SMILESCC[C@H](C=CC=CC[C@H](C=CC=CC=C[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-25,27-29,33-35H,18,26,30-32H2,1-17H3/t33-,34+,35-/m1/s1
InChIKeyNQYGCJOGVOGRHG-GVBYMILNSA-N
XLogP12.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.27
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate?
The IUPAC name of methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate (CID 90850908) is methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate.
What is the SMILES notation for methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate?
The canonical SMILES for methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate is CC[C@H](C=CC=CC[C@H](C=CC=CC=C[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate?
The InChIKey is NQYGCJOGVOGRHG-GVBYMILNSA-N. The full InChI is InChI=1S/C39H74O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-25,27-29,33-35H,18,26,30-32H2,1-17H3/t33-,34+,35-/m1/s1.
What are the key properties of methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate?
methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate has a molecular weight of 707.27 g/mol, XLogP of 12.08, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,12R,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14,16-pentaenoate is sourced from PubChem (CID 90850908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).