methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate

C38H74O7Si3 — CID 134942311

IUPACmethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
SMILESCOC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O7Si3/c1-30(23-21-22-26-39)34(45-48(16,17)38(8,9)10)25-20-18-19-24-32(43-46(12,13)36(2,3)4)29-33(27-31(40)28-35(41)42-11)44-47(14,15)37(5,6)7/h18-22,25,30,32-34,39H,23-24,26-29H2,1-17H3/b19-18+,22-21+,25-20-/t30-,32+,33-,34+/m1/s1
InChIKeyZXTPEYSNYOBALT-DWEQQWMHSA-N
MW727.26 g/mol
LogP10.15
Rot. Bonds20

About methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate

methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate (PubChem CID 134942311) has the molecular formula C38H74O7Si3 and a molecular weight of 727.26 g/mol. Its IUPAC name is methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate.

Molecular Properties

Compound Namemethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
PubChem CID134942311
Molecular FormulaC38H74O7Si3
Molecular Weight727.26 g/mol
Exact Mass726.47
IUPAC Namemethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
SMILESCOC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O7Si3/c1-30(23-21-22-26-39)34(45-48(16,17)38(8,9)10)25-20-18-19-24-32(43-46(12,13)36(2,3)4)29-33(27-31(40)28-35(41)42-11)44-47(14,15)37(5,6)7/h18-22,25,30,32-34,39H,23-24,26-29H2,1-17H3/b19-18+,22-21+,25-20-/t30-,32+,33-,34+/m1/s1
InChIKeyZXTPEYSNYOBALT-DWEQQWMHSA-N
XLogP10.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.26
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The IUPAC name of methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate (CID 134942311) is methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate.
What is the SMILES notation for methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The canonical SMILES for methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate is COC(=O)CC(=O)C[C@H](C[C@H](C/C=C/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
The InChIKey is ZXTPEYSNYOBALT-DWEQQWMHSA-N. The full InChI is InChI=1S/C38H74O7Si3/c1-30(23-21-22-26-39)34(45-48(16,17)38(8,9)10)25-20-18-19-24-32(43-46(12,13)36(2,3)4)29-33(27-31(40)28-35(41)42-11)44-47(14,15)37(5,6)7/h18-22,25,30,32-34,39H,23-24,26-29H2,1-17H3/b19-18+,22-21+,25-20-/t30-,32+,33-,34+/m1/s1.
What are the key properties of methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate?
methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate has a molecular weight of 727.26 g/mol, XLogP of 10.15, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate is sourced from PubChem (CID 134942311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).