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

C103H142O23Si4 — CID 162229573

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

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 162229573) has the molecular formula C103H142O23Si4 and a molecular weight of 1860.59 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 162229573
• Molecular Formula: C103H142O23Si4
• Molecular Weight: 1860.59 g/mol
• Exact Mass: 1858.90
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(/C=C/C(OCOC)[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.COCOc1cc(OC)cc(/C=C/C(OCOC)[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C55H74O12Si2.C48H68O11Si2/c1-39(40(2)67-69(54(3,4)5,44-25-19-15-20-26-44)45-27-21-16-22-28-45)29-31-47(64-52(56)41-23-17-14-18-24-41)51-50(65-55(6,7)66-51)46(62-37-58-8)32-30-42-35-43(60-10)36-48(63-38-59-9)49(42)53(57)61-33-34-68(11,12)13;1-34(35(2)59-61(47(3,4)5,38-20-16-14-17-21-38)39-22-18-15-19-23-39)24-26-40(49)44-45(58-48(6,7)57-44)41(55-32-51-8)27-25-36-30-37(53-10)31-42(56-33-52-9)43(36)46(50)54-28-29-60(11,12)13/h14-32,35-36,39-40,46-47,50-51H,33-34,37-38H2,1-13H3;14-23,25,27,30-31,34-35,40-41,44-45,49H,28-29,32-33H2,1-13H3/b31-29-,32-30+;27-25+/t39-,40+,46?,47?,50+,51-;34-,35+,40?,41?,44-,45+/m11/s1
• InChIKey: ZVFRLLMNVHCIOP-LCHNUTQDSA-N
• XLogP: 17.74
• TPSA: 246.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.59
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 162229573) is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(/C=C/C(OCOC)[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.COCOc1cc(OC)cc(/C=C/C(OCOC)[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.

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

The InChIKey is ZVFRLLMNVHCIOP-LCHNUTQDSA-N. The full InChI is InChI=1S/C55H74O12Si2.C48H68O11Si2/c1-39(40(2)67-69(54(3,4)5,44-25-19-15-20-26-44)45-27-21-16-22-28-45)29-31-47(64-52(56)41-23-17-14-18-24-41)51-50(65-55(6,7)66-51)46(62-37-58-8)32-30-42-35-43(60-10)36-48(63-38-59-9)49(42)53(57)61-33-34-68(11,12)13;1-34(35(2)59-61(47(3,4)5,38-20-16-14-17-21-38)39-22-18-15-19-23-39)24-26-40(49)44-45(58-48(6,7)57-44)41(55-32-51-8)27-25-36-30-37(53-10)31-42(56-33-52-9)43(36)46(50)54-28-29-60(11,12)13/h14-32,35-36,39-40,46-47,50-51H,33-34,37-38H2,1-13H3;14-23,25,27,30-31,34-35,40-41,44-45,49H,28-29,32-33H2,1-13H3/b31-29-,32-30+;27-25+/t39-,40+,46?,47?,50+,51-;34-,35+,40?,41?,44-,45+/m11/s1.

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

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 1860.59 g/mol, XLogP of 17.74, 44 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 162229573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).