[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate

C41H78O5Si3 — CID 44604460

IUPAC[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
SMILESC=C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C41H78O5Si3/c1-18-20-21-22-26-29-35(44-47(12,13)39(3,4)5)31-37(46-49(16,17)41(9,10)11)32-36(45-48(14,15)40(6,7)8)30-34(19-2)43-38(42)33-27-24-23-25-28-33/h19,23-25,27-28,34-37H,2,18,20-22,26,29-32H2,1,3-17H3/t34-,35+,36-,37+/m0/s1
InChIKeyQCMYPMRSGOGVKH-TWHRXLCVSA-N
MW735.33 g/mol
LogP13.10
Rot. Bonds21

About [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate

[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate (PubChem CID 44604460) has the molecular formula C41H78O5Si3 and a molecular weight of 735.33 g/mol. Its IUPAC name is [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
PubChem CID44604460
Molecular FormulaC41H78O5Si3
Molecular Weight735.33 g/mol
Exact Mass734.52
IUPAC Name[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
SMILESC=C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C41H78O5Si3/c1-18-20-21-22-26-29-35(44-47(12,13)39(3,4)5)31-37(46-49(16,17)41(9,10)11)32-36(45-48(14,15)40(6,7)8)30-34(19-2)43-38(42)33-27-24-23-25-28-33/h19,23-25,27-28,34-37H,2,18,20-22,26,29-32H2,1,3-17H3/t34-,35+,36-,37+/m0/s1
InChIKeyQCMYPMRSGOGVKH-TWHRXLCVSA-N
XLogP13.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.33
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

decan-4-yl benzoate
CID 13141769
octan-3-yl benzoate
CID 12820016
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxydecan-5-yl] (3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoyl]oxydecanoate
CID 25178064
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
CID 23328324
1-hydroxydecyl benzoate
CID 54112556
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate?
The IUPAC name of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate (CID 44604460) is [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate.
What is the SMILES notation for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate?
The canonical SMILES for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate is C=C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate?
The InChIKey is QCMYPMRSGOGVKH-TWHRXLCVSA-N. The full InChI is InChI=1S/C41H78O5Si3/c1-18-20-21-22-26-29-35(44-47(12,13)39(3,4)5)31-37(46-49(16,17)41(9,10)11)32-36(45-48(14,15)40(6,7)8)30-34(19-2)43-38(42)33-27-24-23-25-28-33/h19,23-25,27-28,34-37H,2,18,20-22,26,29-32H2,1,3-17H3/t34-,35+,36-,37+/m0/s1.
What are the key properties of [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate?
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate has a molecular weight of 735.33 g/mol, XLogP of 13.10, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate is sourced from PubChem (CID 44604460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).