[(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate

C38H60O10Si — CID 11158322

About [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate

[(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate (PubChem CID 11158322) has the molecular formula C38H60O10Si and a molecular weight of 704.97 g/mol. Its IUPAC name is [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate.

Molecular Properties

• Compound Name: [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate
• PubChem CID: 11158322
• Molecular Formula: C38H60O10Si
• Molecular Weight: 704.97 g/mol
• Exact Mass: 704.40
• IUPAC Name: [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate
• SMILES: CCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=O)C[C@@H](O)[C@@H](C)CC/C=C/[C@@H](OC(=O)c2ccccc2)[C@H]2COC(C)(C)O2)O1
• InChI: InChI=1S/C38H60O10Si/c1-10-43-35(41)24-30-23-31(48-49(8,9)37(3,4)5)22-29(45-30)20-28(39)21-32(40)26(2)16-14-15-19-33(34-25-44-38(6,7)47-34)46-36(42)27-17-12-11-13-18-27/h11-13,15,17-19,26,29-34,40H,10,14,16,20-25H2,1-9H3/b19-15+/t26-,29+,30+,31+,32+,33+,34+/m0/s1
• InChIKey: PZKGUPZDQZTIHP-FBKGUTPPSA-N
• XLogP: 6.94
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.97
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate?

The IUPAC name of [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate (CID 11158322) is [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate.

What is the SMILES notation for [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate?

The canonical SMILES for [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate is CCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=O)C[C@@H](O)[C@@H](C)CC/C=C/[C@@H](OC(=O)c2ccccc2)[C@H]2COC(C)(C)O2)O1.

What is the InChIKey of [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate?

The InChIKey is PZKGUPZDQZTIHP-FBKGUTPPSA-N. The full InChI is InChI=1S/C38H60O10Si/c1-10-43-35(41)24-30-23-31(48-49(8,9)37(3,4)5)22-29(45-30)20-28(39)21-32(40)26(2)16-14-15-19-33(34-25-44-38(6,7)47-34)46-36(42)27-17-12-11-13-18-27/h11-13,15,17-19,26,29-34,40H,10,14,16,20-25H2,1-9H3/b19-15+/t26-,29+,30+,31+,32+,33+,34+/m0/s1.

What are the key properties of [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate?

[(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate has a molecular weight of 704.97 g/mol, XLogP of 6.94, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate is sourced from PubChem (CID 11158322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).