(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

C17H34O4Si — CID 70676014

IUPAC(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO
InChIInChI=1S/C17H34O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,13-15,18H,11-12H2,1-8H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyPKEITNBGGPSBAA-BETSRAJUSA-N
MW330.54 g/mol
LogP3.86
Rot. Bonds6

About (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (PubChem CID 70676014) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
PubChem CID70676014
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO
InChIInChI=1S/C17H34O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,13-15,18H,11-12H2,1-8H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyPKEITNBGGPSBAA-BETSRAJUSA-N
XLogP3.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.86
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

(2R)-6-methyl-1-[2-[(Z,5S)-5-tri(propan-2-yl)silyloxyhept-3-enyl]-1,3-dioxolan-2-yl]hept-5-en-2-ol
CID 5471932
[(4S,5S)-5-[(Z,5S)-5-[tert-butyl(dimethyl)silyl]oxytetradec-6-en-1,3-diynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24777981
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(4s,5s,6r,2z)-6,7-Bis[(t-butyldimethyl-silyl)oxy]-4,5-(isopropylidenedioxy)hept-2-en-1-ol
CID 56600291
(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-en-1-ol
CID 134842571
(4E,6R,7S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,8-dimethyldeca-1,4-dien-3-ol
CID 134875286
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 134887319
[(4S)-5-[(Z,5S)-5-[tert-butyl(dimethyl)silyl]oxytetradec-6-en-1,3-diynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134974568
8-[Tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]dec-8-en-7-ol
CID 135042829
2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138968266
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-en-1-ol
CID 139252220

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The IUPAC name of (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (CID 70676014) is (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO.
What is the InChIKey of (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The InChIKey is PKEITNBGGPSBAA-BETSRAJUSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,13-15,18H,11-12H2,1-8H3/b10-9+/t13-,14-,15-/m1/s1.
What are the key properties of (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol has a molecular weight of 330.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is sourced from PubChem (CID 70676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).