[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate

C20H34O6Si — CID 154709333

IUPAC[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](/C=C/[C@@H](O)[C@@H]1CCC(=O)O1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-8-9-18(22)24-16(14(2)26-27(6,7)20(3,4)5)11-10-15(21)17-12-13-19(23)25-17/h8-11,14-17,21H,12-13H2,1-7H3/b9-8+,11-10+/t14-,15-,16+,17+/m1/s1
InChIKeyOQQCXQDKSXPLAQ-WLZFDDBPSA-N
MW398.57 g/mol
LogP3.51
Rot. Bonds8

About [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate

[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate (PubChem CID 154709333) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
PubChem CID154709333
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](/C=C/[C@@H](O)[C@@H]1CCC(=O)O1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-8-9-18(22)24-16(14(2)26-27(6,7)20(3,4)5)11-10-15(21)17-12-13-19(23)25-17/h8-11,14-17,21H,12-13H2,1-7H3/b9-8+,11-10+/t14-,15-,16+,17+/m1/s1
InChIKeyOQQCXQDKSXPLAQ-WLZFDDBPSA-N
XLogP3.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Phomopsolidone B
CID 101876423
(1R,2E,4S,5R)-1-((2R)-5-oxotetrahydrofuran-2-yl)-4,5-dihydroxy-hex-2-en-1-yl(2E)-2-methylbut-2-enoate
CID 122372757
[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 11400168
[(E,1R,4S,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
CID 122372759
[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
CID 132575734
[(E,2R,3S,6R)-2,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154708342
[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154708344
(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
CID 154709337
[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] (E)-but-2-enoate
CID 154709512

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?
The IUPAC name of [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate (CID 154709333) is [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H](/C=C/[C@@H](O)[C@@H]1CCC(=O)O1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?
The InChIKey is OQQCXQDKSXPLAQ-WLZFDDBPSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-8-9-18(22)24-16(14(2)26-27(6,7)20(3,4)5)11-10-15(21)17-12-13-19(23)25-17/h8-11,14-17,21H,12-13H2,1-7H3/b9-8+,11-10+/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?
[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate has a molecular weight of 398.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 154709333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).