(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile

C19H33NO3Si — CID 101349437

IUPAC(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile
SMILESC=CC[C@H]1OCCC[C@@H]1O[C@@H](/C=C/C#N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-7-10-17-18(12-9-14-21-17)23-16(11-8-13-20)15-22-24(5,6)19(2,3)4/h7-8,11,16-18H,1,9-10,12,14-15H2,2-6H3/b11-8+/t16-,17+,18-/m0/s1
InChIKeyGOLUYHNAXLQFJQ-QLRBWSNQSA-N
MW351.56 g/mol
LogP4.60
Rot. Bonds8

About (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile

(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile (PubChem CID 101349437) has the molecular formula C19H33NO3Si and a molecular weight of 351.56 g/mol. Its IUPAC name is (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile
PubChem CID101349437
Molecular FormulaC19H33NO3Si
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile
SMILESC=CC[C@H]1OCCC[C@@H]1O[C@@H](/C=C/C#N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-7-10-17-18(12-9-14-21-17)23-16(11-8-13-20)15-22-24(5,6)19(2,3)4/h7-8,11,16-18H,1,9-10,12,14-15H2,2-6H3/b11-8+/t16-,17+,18-/m0/s1
InChIKeyGOLUYHNAXLQFJQ-QLRBWSNQSA-N
XLogP4.60
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile?
The IUPAC name of (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile (CID 101349437) is (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile.
What is the SMILES notation for (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile?
The canonical SMILES for (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile is C=CC[C@H]1OCCC[C@@H]1O[C@@H](/C=C/C#N)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile?
The InChIKey is GOLUYHNAXLQFJQ-QLRBWSNQSA-N. The full InChI is InChI=1S/C19H33NO3Si/c1-7-10-17-18(12-9-14-21-17)23-16(11-8-13-20)15-22-24(5,6)19(2,3)4/h7-8,11,16-18H,1,9-10,12,14-15H2,2-6H3/b11-8+/t16-,17+,18-/m0/s1.
What are the key properties of (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile?
(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile has a molecular weight of 351.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile is sourced from PubChem (CID 101349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).