methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate

C29H58O8Si — CID 10995322

IUPACmethyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate
SMILESCOCO[C@H]([C@H](O)/C=C/C(=O)OC)[C@@H](CCCCCCCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C29H58O8Si/c1-24(37-38(8,9)29(2,3)4)18-16-14-12-10-11-13-15-17-19-26(35-22-32-5)28(36-23-33-6)25(30)20-21-27(31)34-7/h20-21,24-26,28,30H,10-19,22-23H2,1-9H3/b21-20+/t24-,25+,26+,28+/m0/s1
InChIKeyDIQQMXCCSOINGX-BWZYGZIVSA-N
MW562.86 g/mol
LogP6.37
Rot. Bonds23

About methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate

methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate (PubChem CID 10995322) has the molecular formula C29H58O8Si and a molecular weight of 562.86 g/mol. Its IUPAC name is methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate
PubChem CID10995322
Molecular FormulaC29H58O8Si
Molecular Weight562.86 g/mol
Exact Mass562.39
IUPAC Namemethyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate
SMILESCOCO[C@H]([C@H](O)/C=C/C(=O)OC)[C@@H](CCCCCCCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C29H58O8Si/c1-24(37-38(8,9)29(2,3)4)18-16-14-12-10-11-13-15-17-19-26(35-22-32-5)28(36-23-33-6)25(30)20-21-27(31)34-7/h20-21,24-26,28,30H,10-19,22-23H2,1-9H3/b21-20+/t24-,25+,26+,28+/m0/s1
InChIKeyDIQQMXCCSOINGX-BWZYGZIVSA-N
XLogP6.37
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.86
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(3E,5R,6S,15S,16R)-5,15-dihydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145987305
3-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145987442
[(2S,3E,5S,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-(2-trimethylsilylethoxymethoxy)trideca-3,6-dienyl] 2,2-dimethylpropanoate
CID 11455904
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
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)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
ethyl (E,6S,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-7,8,9-trihydroxynon-2-enoate
CID 135015587
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate?
The IUPAC name of methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate (CID 10995322) is methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate.
What is the SMILES notation for methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate?
The canonical SMILES for methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate is COCO[C@H]([C@H](O)/C=C/C(=O)OC)[C@@H](CCCCCCCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate?
The InChIKey is DIQQMXCCSOINGX-BWZYGZIVSA-N. The full InChI is InChI=1S/C29H58O8Si/c1-24(37-38(8,9)29(2,3)4)18-16-14-12-10-11-13-15-17-19-26(35-22-32-5)28(36-23-33-6)25(30)20-21-27(31)34-7/h20-21,24-26,28,30H,10-19,22-23H2,1-9H3/b21-20+/t24-,25+,26+,28+/m0/s1.
What are the key properties of methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate?
methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate has a molecular weight of 562.86 g/mol, XLogP of 6.37, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R,6R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,6-bis(methoxymethoxy)octadec-2-enoate is sourced from PubChem (CID 10995322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).