2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C34H50O9Si — CID 89283714

About 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 89283714) has the molecular formula C34H50O9Si and a molecular weight of 630.85 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 89283714
• Molecular Formula: C34H50O9Si
• Molecular Weight: 630.85 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)[C@H](Cc2ccccc2)[C@H](C)O)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C34H50O9Si/c1-23(35)27(19-24-13-10-9-11-14-24)31(36)32-28(42-34(2,3)43-32)16-12-15-25-20-26(39-5)21-29(41-22-38-4)30(25)33(37)40-17-18-44(6,7)8/h9-15,20-21,23,27-28,31-32,35-36H,16-19,22H2,1-8H3/b15-12+/t23-,27+,28-,31?,32-/m0/s1
• InChIKey: ABPLGDKZDGEBEX-QQXHLABKSA-N
• XLogP: 5.70
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.85
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 89283714) is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)[C@H](Cc2ccccc2)[C@H](C)O)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is ABPLGDKZDGEBEX-QQXHLABKSA-N. The full InChI is InChI=1S/C34H50O9Si/c1-23(35)27(19-24-13-10-9-11-14-24)31(36)32-28(42-34(2,3)43-32)16-12-15-25-20-26(39-5)21-29(41-22-38-4)30(25)33(37)40-17-18-44(6,7)8/h9-15,20-21,23,27-28,31-32,35-36H,16-19,22H2,1-8H3/b15-12+/t23-,27+,28-,31?,32-/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 630.85 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 89283714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).