2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate

C43H58O8Si — CID 71100302

About 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate (PubChem CID 71100302) has the molecular formula C43H58O8Si and a molecular weight of 731.02 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
• PubChem CID: 71100302
• Molecular Formula: C43H58O8Si
• Molecular Weight: 731.02 g/mol
• Exact Mass: 730.39
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
• SMILES: COc1ccc(CO[C@@H](C)C/C=C\C(OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]2CCCc2cc(C)cc(C)c2C(=O)OCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C43H58O8Si/c1-30-27-31(2)39(42(45)47-25-26-52(7,8)9)35(28-30)18-14-20-38-40(51-43(4,5)50-38)37(49-41(44)34-16-11-10-12-17-34)19-13-15-32(3)48-29-33-21-23-36(46-6)24-22-33/h10-13,16-17,19,21-24,27-28,32,37-38,40H,14-15,18,20,25-26,29H2,1-9H3/b19-13-/t32-,37?,38-,40?/m0/s1
• InChIKey: KHJNLLWRIJPBEP-VRHDZKQMSA-N
• XLogP: 9.43
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.02
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate (CID 71100302) is 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate is COc1ccc(CO[C@@H](C)C/C=C\C(OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]2CCCc2cc(C)cc(C)c2C(=O)OCC[Si](C)(C)C)cc1.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?

The InChIKey is KHJNLLWRIJPBEP-VRHDZKQMSA-N. The full InChI is InChI=1S/C43H58O8Si/c1-30-27-31(2)39(42(45)47-25-26-52(7,8)9)35(28-30)18-14-20-38-40(51-43(4,5)50-38)37(49-41(44)34-16-11-10-12-17-34)19-13-15-32(3)48-29-33-21-23-36(46-6)24-22-33/h10-13,16-17,19,21-24,27-28,32,37-38,40H,14-15,18,20,25-26,29H2,1-9H3/b19-13-/t32-,37?,38-,40?/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?

2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate has a molecular weight of 731.02 g/mol, XLogP of 9.43, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 71100302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).