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

C17H32O4Si — CID 70676015

IUPAC(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/C=O
InChIInChI=1S/C17H32O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,12-15H,11H2,1-8H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyKQKCVVHGRDEVHW-BETSRAJUSA-N
MW328.53 g/mol
LogP4.06
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-enal

(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (PubChem CID 70676015) has the molecular formula C17H32O4Si and a molecular weight of 328.53 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-enal.

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-enal
PubChem CID70676015
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/C=O
InChIInChI=1S/C17H32O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,12-15H,11H2,1-8H3/b10-9+/t13-,14-,15-/m1/s1
InChIKeyKQKCVVHGRDEVHW-BETSRAJUSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-enal?
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-enal (CID 70676015) is (E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.
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-enal?
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-enal is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C/C=C/C=O.
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-enal?
The InChIKey is KQKCVVHGRDEVHW-BETSRAJUSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-13(21-22(7,8)16(2,3)4)15-14(11-9-10-12-18)19-17(5,6)20-15/h9-10,12-15H,11H2,1-8H3/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-enal?
(E)-4-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal has a molecular weight of 328.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 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-enal is sourced from PubChem (CID 70676015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).