(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid

C36H76O6Si3 — CID 154713086

IUPAC(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid
SMILESCCCCC[C@@H](O)CCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O6Si3/c1-17-18-20-23-29(37)24-21-19-22-25-30(40-43(11,12)34(2,3)4)28-32(42-45(15,16)36(8,9)10)31(26-27-33(38)39)41-44(13,14)35(5,6)7/h26-27,29-32,37H,17-25,28H2,1-16H3,(H,38,39)/b27-26+/t29-,30-,31-,32+/m1/s1
InChIKeyONZOAVKKQFDNQF-GMVJMEOMSA-N
MW689.26 g/mol
LogP11.08
Rot. Bonds21

About (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid

(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid (PubChem CID 154713086) has the molecular formula C36H76O6Si3 and a molecular weight of 689.26 g/mol. Its IUPAC name is (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid
PubChem CID154713086
Molecular FormulaC36H76O6Si3
Molecular Weight689.26 g/mol
Exact Mass688.49
IUPAC Name(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid
SMILESCCCCC[C@@H](O)CCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O6Si3/c1-17-18-20-23-29(37)24-21-19-22-25-30(40-43(11,12)34(2,3)4)28-32(42-45(15,16)36(8,9)10)31(26-27-33(38)39)41-44(13,14)35(5,6)7/h26-27,29-32,37H,17-25,28H2,1-16H3,(H,38,39)/b27-26+/t29-,30-,31-,32+/m1/s1
InChIKeyONZOAVKKQFDNQF-GMVJMEOMSA-N
XLogP11.08
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 511.08
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid with MolForge

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Related Compounds

(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid
CID 11714788
methyl (E,7R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynon-2-enoate
CID 24949356
ethyl (E,4S,5S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
CID 25241739
(3E,5S,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
CID 25241762
ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
CID 42632122
ethyl (E,6S,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-7,8,9-trihydroxynon-2-enoate
CID 135015587
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
CID 135021643
(E)-3-[2-[(2E,4E,6E,8S,9S,11S)-8,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyldodeca-2,4,6-trien-2-yl]cyclopenten-1-yl]prop-2-enoic acid
CID 162397432
(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid
CID 162538163
(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris(tert-Butyldimethylsilyloxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11468081
(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis(tert-Butyldimethylsilyloxy)-21-hydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoic acid
CID 66572241

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid?
The IUPAC name of (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid (CID 154713086) is (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid.
What is the SMILES notation for (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid?
The canonical SMILES for (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid is CCCCC[C@@H](O)CCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid?
The InChIKey is ONZOAVKKQFDNQF-GMVJMEOMSA-N. The full InChI is InChI=1S/C36H76O6Si3/c1-17-18-20-23-29(37)24-21-19-22-25-30(40-43(11,12)34(2,3)4)28-32(42-45(15,16)36(8,9)10)31(26-27-33(38)39)41-44(13,14)35(5,6)7/h26-27,29-32,37H,17-25,28H2,1-16H3,(H,38,39)/b27-26+/t29-,30-,31-,32+/m1/s1.
What are the key properties of (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid?
(E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid has a molecular weight of 689.26 g/mol, XLogP of 11.08, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,7R,13R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxyoctadec-2-enoic acid is sourced from PubChem (CID 154713086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).