prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C61H110O16Si3 — CID 11389218

About prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 11389218) has the molecular formula C61H110O16Si3 and a molecular weight of 1183.79 g/mol. Its IUPAC name is prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
• PubChem CID: 11389218
• Molecular Formula: C61H110O16Si3
• Molecular Weight: 1183.79 g/mol
• Exact Mass: 1182.71
• IUPAC Name: prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
• SMILES: C=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)[C@H]4OC(=O)C=C4[C@@H]3O[Si](CC)(CC)CC)O2)(OC)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C61H110O16Si3/c1-26-32-68-50(62)35-44(75-78(22,23)54(6,7)8)33-43-34-49(76-79(24,25)55(9,10)11)57(14,15)60(66-20,72-43)40-45-39-59(64-18,65-19)38-42(69-45)30-31-56(12,13)61(67-21)53(77-80(27-2,28-3)29-4)46-36-51(63)70-52(46)48(74-61)37-47-41(5)71-58(16,17)73-47/h26,30-31,36,41-45,47-49,52-53H,1,27-29,32-35,37-40H2,2-25H3/b31-30+/t41-,42+,43-,44-,45+,47-,48-,49+,52+,53+,60+,61-/m1/s1
• InChIKey: OJXOCWSDYNAAFL-GUNLPIFMSA-N
• XLogP: 12.86
• TPSA: 163.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.79
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?

The IUPAC name of prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 11389218) is prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

What is the SMILES notation for prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?

The canonical SMILES for prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is C=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)[C@H]4OC(=O)C=C4[C@@H]3O[Si](CC)(CC)CC)O2)(OC)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?

The InChIKey is OJXOCWSDYNAAFL-GUNLPIFMSA-N. The full InChI is InChI=1S/C61H110O16Si3/c1-26-32-68-50(62)35-44(75-78(22,23)54(6,7)8)33-43-34-49(76-79(24,25)55(9,10)11)57(14,15)60(66-20,72-43)40-45-39-59(64-18,65-19)38-42(69-45)30-31-56(12,13)61(67-21)53(77-80(27-2,28-3)29-4)46-36-51(63)70-52(46)48(74-61)37-47-41(5)71-58(16,17)73-47/h26,30-31,36,41-45,47-49,52-53H,1,27-29,32-35,37-40H2,2-25H3/b31-30+/t41-,42+,43-,44-,45+,47-,48-,49+,52+,53+,60+,61-/m1/s1.

What are the key properties of prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?

prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 1183.79 g/mol, XLogP of 12.86, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-5-methoxy-2-oxo-4-triethylsilyloxy-7-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 11389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).