[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate

C24H36O5Si — CID 24755714

IUPAC[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H36O5Si/c1-10-18(26-19(25)11-2)21(29-30(8,9)23(3,4)5)22-20(27-24(6,7)28-22)17-15-13-12-14-16-17/h10-16,18,20-22H,1-2H2,3-9H3/t18-,20-,21+,22+/m0/s1
InChIKeyILWIHVAEMDSYHR-VXSCBNMQSA-N
MW432.63 g/mol
LogP5.55
Rot. Bonds8

About [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate

[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate (PubChem CID 24755714) has the molecular formula C24H36O5Si and a molecular weight of 432.63 g/mol. Its IUPAC name is [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
PubChem CID24755714
Molecular FormulaC24H36O5Si
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H36O5Si/c1-10-18(26-19(25)11-2)21(29-30(8,9)23(3,4)5)22-20(27-24(6,7)28-22)17-15-13-12-14-16-17/h10-16,18,20-22H,1-2H2,3-9H3/t18-,20-,21+,22+/m0/s1
InChIKeyILWIHVAEMDSYHR-VXSCBNMQSA-N
XLogP5.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate?
The IUPAC name of [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate (CID 24755714) is [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate?
The canonical SMILES for [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate?
The InChIKey is ILWIHVAEMDSYHR-VXSCBNMQSA-N. The full InChI is InChI=1S/C24H36O5Si/c1-10-18(26-19(25)11-2)21(29-30(8,9)23(3,4)5)22-20(27-24(6,7)28-22)17-15-13-12-14-16-17/h10-16,18,20-22H,1-2H2,3-9H3/t18-,20-,21+,22+/m0/s1.
What are the key properties of [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate?
[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate has a molecular weight of 432.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate is sourced from PubChem (CID 24755714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).