ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate

C20H40O4Si — CID 102104116

IUPACethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H40O4Si/c1-12-14(3)16(24-25(10,11)19(5,6)7)15(4)17(21)20(8,9)18(22)23-13-2/h12,15-17,21H,13H2,1-11H3/b14-12+/t15-,16-,17+/m0/s1
InChIKeyNUGLCFVZNLYFEH-AGPLGXMXSA-N
MW372.62 g/mol
LogP4.93
Rot. Bonds8

About ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate

ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate (PubChem CID 102104116) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate.

Molecular Properties

Compound Nameethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
PubChem CID102104116
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Nameethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H40O4Si/c1-12-14(3)16(24-25(10,11)19(5,6)7)15(4)17(21)20(8,9)18(22)23-13-2/h12,15-17,21H,13H2,1-11H3/b14-12+/t15-,16-,17+/m0/s1
InChIKeyNUGLCFVZNLYFEH-AGPLGXMXSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
2-[(2S,4R,6S)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2S)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 134872622
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027840
ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate
CID 135069074
(4S,6S)-6-((4R,8S,E)-8-hydroxy-4-((triethylsilyl)oxy)undeca-6,10-dien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865233

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate?
The IUPAC name of ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate (CID 102104116) is ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate.
What is the SMILES notation for ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate?
The canonical SMILES for ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate is C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate?
The InChIKey is NUGLCFVZNLYFEH-AGPLGXMXSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-12-14(3)16(24-25(10,11)19(5,6)7)15(4)17(21)20(8,9)18(22)23-13-2/h12,15-17,21H,13H2,1-11H3/b14-12+/t15-,16-,17+/m0/s1.
What are the key properties of ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate?
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate has a molecular weight of 372.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate is sourced from PubChem (CID 102104116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).