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

C23H46O5Si2 — CID 10983376

IUPAC(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-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]1[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h14-20H,1-13H3/b15-14+/t17-,18-,19-,20-/m0/s1
InChIKeyAHBBKBXEKDTQNE-LFEAEIHDSA-N
MW458.79 g/mol
LogP6.06
Rot. Bonds8

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

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (PubChem CID 10983376) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.

Molecular Properties

Compound Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
PubChem CID10983376
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-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]1[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h14-20H,1-13H3/b15-14+/t17-,18-,19-,20-/m0/s1
InChIKeyAHBBKBXEKDTQNE-LFEAEIHDSA-N
XLogP6.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (CID 10983376) is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.
What is the SMILES notation for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The canonical SMILES for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-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]1[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The InChIKey is AHBBKBXEKDTQNE-LFEAEIHDSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h14-20H,1-13H3/b15-14+/t17-,18-,19-,20-/m0/s1.
What are the key properties of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal has a molecular weight of 458.79 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal is sourced from PubChem (CID 10983376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).