methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C66H100O14Si2 — CID 56590400

IUPACmethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C66H100O14Si2/c1-22-29-48(38-51(40-56-45(3)76-65(16,17)78-56)80-82(62(9,10)11,54-30-25-23-26-31-54)55-32-27-24-28-33-55)59(74-47(5)68)60(70)63(12,13)35-34-49-36-44(2)37-53(75-49)43-66(72-19)64(14,15)57(73-46(4)67)41-50(77-66)39-52(42-58(69)71-18)79-81(20,21)61(6,7)8/h22-35,45,49-53,56-57,59H,1-2,36-43H2,3-21H3/b35-34+,48-29+/t45-,49+,50-,51+,52-,53+,56-,57+,59+,66+/m1/s1
InChIKeyVJSUJLGDWXERMG-QBFVHOMDSA-N
MW1173.68 g/mol
LogP12.37
Rot. Bonds25

About methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 56590400) has the molecular formula C66H100O14Si2 and a molecular weight of 1173.68 g/mol. Its IUPAC name is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID56590400
Molecular FormulaC66H100O14Si2
Molecular Weight1173.68 g/mol
Exact Mass1172.67
IUPAC Namemethyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C66H100O14Si2/c1-22-29-48(38-51(40-56-45(3)76-65(16,17)78-56)80-82(62(9,10)11,54-30-25-23-26-31-54)55-32-27-24-28-33-55)59(74-47(5)68)60(70)63(12,13)35-34-49-36-44(2)37-53(75-49)43-66(72-19)64(14,15)57(73-46(4)67)41-50(77-66)39-52(42-58(69)71-18)79-81(20,21)61(6,7)8/h22-35,45,49-53,56-57,59H,1-2,36-43H2,3-21H3/b35-34+,48-29+/t45-,49+,50-,51+,52-,53+,56-,57+,59+,66+/m1/s1
InChIKeyVJSUJLGDWXERMG-QBFVHOMDSA-N
XLogP12.37
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.68
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 56590400) is methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is C=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O1.
What is the InChIKey of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is VJSUJLGDWXERMG-QBFVHOMDSA-N. The full InChI is InChI=1S/C66H100O14Si2/c1-22-29-48(38-51(40-56-45(3)76-65(16,17)78-56)80-82(62(9,10)11,54-30-25-23-26-31-54)55-32-27-24-28-33-55)59(74-47(5)68)60(70)63(12,13)35-34-49-36-44(2)37-53(75-49)43-66(72-19)64(14,15)57(73-46(4)67)41-50(77-66)39-52(42-58(69)71-18)79-81(20,21)61(6,7)8/h22-35,45,49-53,56-57,59H,1-2,36-43H2,3-21H3/b35-34+,48-29+/t45-,49+,50-,51+,52-,53+,56-,57+,59+,66+/m1/s1.
What are the key properties of methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 1173.68 g/mol, XLogP of 12.37, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(1E,5S,6E)-5-acetyloxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-3,3-dimethyl-4-oxonona-1,6,8-trienyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 56590400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).