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

C24H36O6Si — CID 11224692

IUPACethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H36O6Si/c1-9-27-19(26)16-15-18(25)21-22(29-24(5,6)28-21)20(17-13-11-10-12-14-17)30-31(7,8)23(2,3)4/h10-14,18,20-22,25H,9H2,1-8H3/t18-,20+,21+,22+/m0/s1
InChIKeyPUGOJAGDIYADIO-BDKRGJGYSA-N
MW448.63 g/mol
LogP4.20
Rot. Bonds6

About 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

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 (PubChem CID 11224692) has the molecular formula C24H36O6Si and a molecular weight of 448.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
PubChem CID11224692
Molecular FormulaC24H36O6Si
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Nameethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H36O6Si/c1-9-27-19(26)16-15-18(25)21-22(29-24(5,6)28-21)20(17-13-11-10-12-14-17)30-31(7,8)23(2,3)4/h10-14,18,20-22,25H,9H2,1-8H3/t18-,20+,21+,22+/m0/s1
InChIKeyPUGOJAGDIYADIO-BDKRGJGYSA-N
XLogP4.20
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C#C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PUGOJAGDIYADIO-BDKRGJGYSA-N. The full InChI is InChI=1S/C24H36O6Si/c1-9-27-19(26)16-15-18(25)21-22(29-24(5,6)28-21)20(17-13-11-10-12-14-17)30-31(7,8)23(2,3)4/h10-14,18,20-22,25H,9H2,1-8H3/t18-,20+,21+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.63 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).