2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C43H66O10Si2 — CID 88956783

About 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 88956783) has the molecular formula C43H66O10Si2 and a molecular weight of 799.16 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 88956783
• Molecular Formula: C43H66O10Si2
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.42
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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(/C=C\[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C43H66O10Si2/c1-30(31(2)53-55(13,14)42(3,4)5)23-24-35(50-40(44)32-19-16-15-17-20-32)39-36(51-43(6,7)52-39)22-18-21-33-27-34(47-9)28-37(49-29-46-8)38(33)41(45)48-25-26-54(10,11)12/h15-21,23-24,27-28,30-31,35-36,39H,22,25-26,29H2,1-14H3/b21-18+,24-23-/t30-,31-,35?,36-,39+/m0/s1
• InChIKey: GWLFUFHJAIOXEG-GTCFBDSXSA-N
• XLogP: 9.92
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.16
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 88956783) is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-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(/C=C\[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is GWLFUFHJAIOXEG-GTCFBDSXSA-N. The full InChI is InChI=1S/C43H66O10Si2/c1-30(31(2)53-55(13,14)42(3,4)5)23-24-35(50-40(44)32-19-16-15-17-20-32)39-36(51-43(6,7)52-39)22-18-21-33-27-34(47-9)28-37(49-29-46-8)38(33)41(45)48-25-26-54(10,11)12/h15-21,23-24,27-28,30-31,35-36,39H,22,25-26,29H2,1-14H3/b21-18+,24-23-/t30-,31-,35?,36-,39+/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 799.16 g/mol, XLogP of 9.92, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 88956783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).