[(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate

C51H62O9Si — CID 146029385

About [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate

[(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate (PubChem CID 146029385) has the molecular formula C51H62O9Si and a molecular weight of 847.13 g/mol. Its IUPAC name is [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate.

Molecular Properties

• Compound Name: [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate
• PubChem CID: 146029385
• Molecular Formula: C51H62O9Si
• Molecular Weight: 847.13 g/mol
• Exact Mass: 846.42
• IUPAC Name: [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate
• SMILES: C=CCOc1cc(/C=C/C[C@@H]2OC(C)(C)OC2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)c(C(C)=O)c(OCOC)c1
• InChI: InChI=1S/C51H62O9Si/c1-11-32-55-41-33-40(47(37(3)52)46(34-41)56-35-54-10)24-21-29-45-48(59-51(8,9)58-45)44(57-49(53)39-22-15-12-16-23-39)31-30-36(2)38(4)60-61(50(5,6)7,42-25-17-13-18-26-42)43-27-19-14-20-28-43/h11-28,30-31,33-34,36,38,44-45,48H,1,29,32,35H2,2-10H3/b24-21+,31-30-/t36-,38+,44?,45+,48?/m1/s1
• InChIKey: GXRMFZLYIPFRAL-ZWLGTJJHSA-N
• XLogP: 9.74
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.13
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate?

The IUPAC name of [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate (CID 146029385) is [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate.

What is the SMILES notation for [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate?

The canonical SMILES for [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate is C=CCOc1cc(/C=C/C[C@@H]2OC(C)(C)OC2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)c(C(C)=O)c(OCOC)c1.

What is the InChIKey of [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate?

The InChIKey is GXRMFZLYIPFRAL-ZWLGTJJHSA-N. The full InChI is InChI=1S/C51H62O9Si/c1-11-32-55-41-33-40(47(37(3)52)46(34-41)56-35-54-10)24-21-29-45-48(59-51(8,9)58-45)44(57-49(53)39-22-15-12-16-23-39)31-30-36(2)38(4)60-61(50(5,6)7,42-25-17-13-18-26-42)43-27-19-14-20-28-43/h11-28,30-31,33-34,36,38,44-45,48H,1,29,32,35H2,2-10H3/b24-21+,31-30-/t36-,38+,44?,45+,48?/m1/s1.

What are the key properties of [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate?

[(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate has a molecular weight of 847.13 g/mol, XLogP of 9.74, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,4R,5S)-1-[(5S)-5-[(E)-3-[2-acetyl-3-(methoxymethoxy)-5-prop-2-enoxyphenyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl] benzoate is sourced from PubChem (CID 146029385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).