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

C17H34O4Si — CID 16756355

IUPAC(E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC/C(=C\CO)[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-13(9-11-18)15-14(20-17(5,6)21-15)10-12-19-22(7,8)16(2,3)4/h9,14-15,18H,10-12H2,1-8H3/b13-9+/t14-,15-/m0/s1
InChIKeyNGCIBPNCVALZRV-FQSSWDBKSA-N
MW330.54 g/mol
LogP3.86
Rot. Bonds6

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

(E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (PubChem CID 16756355) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
PubChem CID16756355
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name(E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC/C(=C\CO)[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-13(9-11-18)15-14(20-17(5,6)21-15)10-12-19-22(7,8)16(2,3)4/h9,14-15,18H,10-12H2,1-8H3/b13-9+/t14-,15-/m0/s1
InChIKeyNGCIBPNCVALZRV-FQSSWDBKSA-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

(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10805239
(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
(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
5-(t-Butyldimethylsilanyloxymethyl)-2,2-dimethyl-4,6a-dihydro-3ah-cyclopenta[1,3]dioxol-4-ol
CID 129824909
(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
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
8-[Tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]dec-8-en-7-ol
CID 135042829
(1S)-1-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,4-trimethoxycyclobuten-1-yl]ethanol
CID 139184179
(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
1,3-Dioxolan-4-propenoic acid, 2,2-dimethyl-5-[2-(t-butyldimethylsilyloxy)propyl]-
CID 5366930
(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11779714

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (CID 16756355) is (E)-3-[(4S,5S)-5-[2-[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)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is C/C(=C\CO)[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The InChIKey is NGCIBPNCVALZRV-FQSSWDBKSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-13(9-11-18)15-14(20-17(5,6)21-15)10-12-19-22(7,8)16(2,3)4/h9,14-15,18H,10-12H2,1-8H3/b13-9+/t14-,15-/m0/s1.
What are the key properties of (E)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
(E)-3-[(4S,5S)-5-[2-[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)-3-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is sourced from PubChem (CID 16756355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).