ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate

C34H42O5Si — CID 135014739

IUPACethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
SMILESCCOC(=O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H42O5Si/c1-7-36-30(35)25-17-24-29-32(38-34(5,6)37-29)31(26-18-11-8-12-19-26)39-40(33(2,3)4,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-24,29,31-32H,7,25H2,1-6H3/b24-17+/t29-,31-,32+/m1/s1
InChIKeyPSEBULXZFGCTRV-HJOMJSQWSA-N
MW558.79 g/mol
LogP6.33
Rot. Bonds10

About ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate

ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate (PubChem CID 135014739) has the molecular formula C34H42O5Si and a molecular weight of 558.79 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
PubChem CID135014739
Molecular FormulaC34H42O5Si
Molecular Weight558.79 g/mol
Exact Mass558.28
IUPAC Nameethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
SMILESCCOC(=O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H42O5Si/c1-7-36-30(35)25-17-24-29-32(38-34(5,6)37-29)31(26-18-11-8-12-19-26)39-40(33(2,3)4,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-24,29,31-32H,7,25H2,1-6H3/b24-17+/t29-,31-,32+/m1/s1
InChIKeyPSEBULXZFGCTRV-HJOMJSQWSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.33
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'}

Analyze ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 11061636
(R)-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-ethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 122366240
ethyl (E)-3-[(4R,5S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 102376061
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11642220
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate (CID 135014739) is ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate is CCOC(=O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The InChIKey is PSEBULXZFGCTRV-HJOMJSQWSA-N. The full InChI is InChI=1S/C34H42O5Si/c1-7-36-30(35)25-17-24-29-32(38-34(5,6)37-29)31(26-18-11-8-12-19-26)39-40(33(2,3)4,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-24,29,31-32H,7,25H2,1-6H3/b24-17+/t29-,31-,32+/m1/s1.
What are the key properties of ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate has a molecular weight of 558.79 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate is sourced from PubChem (CID 135014739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).