methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate

C36H50O7Si — CID 11296545

About methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate

methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate (PubChem CID 11296545) has the molecular formula C36H50O7Si and a molecular weight of 622.88 g/mol. Its IUPAC name is methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate
• PubChem CID: 11296545
• Molecular Formula: C36H50O7Si
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.33
• IUPAC Name: methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate
• SMILES: C=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C/C=C\C[C@H]1O/C(=C/C(=O)OC)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H50O7Si/c1-8-31-33(42-30(23-35(37)38-5)26-41-44(6,7)36(2,3)4)22-16-15-21-32(40-25-29-19-13-10-14-20-29)34(43-31)27-39-24-28-17-11-9-12-18-28/h8-20,23,31-34H,1,21-22,24-27H2,2-7H3/b16-15-,30-23+/t31-,32-,33+,34+/m0/s1
• InChIKey: XXTKLKNCBKGXPS-RDFDYKIVSA-N
• XLogP: 7.54
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate?

The IUPAC name of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate (CID 11296545) is methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate?

The canonical SMILES for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate is C=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C/C=C\C[C@H]1O/C(=C/C(=O)OC)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate?

The InChIKey is XXTKLKNCBKGXPS-RDFDYKIVSA-N. The full InChI is InChI=1S/C36H50O7Si/c1-8-31-33(42-30(23-35(37)38-5)26-41-44(6,7)36(2,3)4)22-16-15-21-32(40-25-29-19-13-10-14-20-29)34(43-31)27-39-24-28-17-11-9-12-18-28/h8-20,23,31-34H,1,21-22,24-27H2,2-7H3/b16-15-,30-23+/t31-,32-,33+,34+/m0/s1.

What are the key properties of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate?

methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate has a molecular weight of 622.88 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate is sourced from PubChem (CID 11296545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).