2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol

C80H129BrN2O14Si3 — CID 11389311

About 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol

2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol (PubChem CID 11389311) has the molecular formula C80H129BrN2O14Si3 and a molecular weight of 1507.07 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol
• PubChem CID: 11389311
• Molecular Formula: C80H129BrN2O14Si3
• Molecular Weight: 1507.07 g/mol
• Exact Mass: 1504.79
• IUPAC Name: 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol
• SMILES: C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/c5coc(C[C@]6(O[Si](CC)(CC)CC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O6)n5)[C@H](C)[C@@H](OCc5ccc(OC)cc5)[C@H]4C)n3)O2)O[C@@H](CCO)C1
• InChI: InChI=1S/C80H129BrN2O14Si3/c1-23-99(24-2,25-3)97-80(48-69(87-20)47-73(94-80)74(96-98(21,22)79(15,16)17)42-56(10)31-34-63(85-18)28-27-38-81)49-76-82-62(51-88-76)43-58(12)77-60(14)78(90-50-61-32-35-64(86-19)36-33-61)59(13)71(93-77)29-26-30-75-83-70(52-89-75)72-46-68(95-100(53(4)5,54(6)7)55(8)9)45-67(92-72)44-66-41-57(11)40-65(91-66)37-39-84/h26-27,30-36,38,42-43,51-55,59-60,63,65-69,71-74,77-78,84H,11,23-25,28-29,37,39-41,44-50H2,1-10,12-22H3/b30-26+,34-31+,38-27+,56-42+,58-43+/t59-,60-,63+,65-,66+,67+,68+,69+,71+,72+,73+,74+,77-,78-,80+/m0/s1
• InChIKey: JIFZUDPGHBHKDF-CDWQUAJNSA-N
• XLogP: 20.12
• TPSA: 173.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.07
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol?

The IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol (CID 11389311) is 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol.

What is the SMILES notation for 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol?

The canonical SMILES for 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol is C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/c5coc(C[C@]6(O[Si](CC)(CC)CC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O6)n5)[C@H](C)[C@@H](OCc5ccc(OC)cc5)[C@H]4C)n3)O2)O[C@@H](CCO)C1.

What is the InChIKey of 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol?

The InChIKey is JIFZUDPGHBHKDF-CDWQUAJNSA-N. The full InChI is InChI=1S/C80H129BrN2O14Si3/c1-23-99(24-2,25-3)97-80(48-69(87-20)47-73(94-80)74(96-98(21,22)79(15,16)17)42-56(10)31-34-63(85-18)28-27-38-81)49-76-82-62(51-88-76)43-58(12)77-60(14)78(90-50-61-32-35-64(86-19)36-33-61)59(13)71(93-77)29-26-30-75-83-70(52-89-75)72-46-68(95-100(53(4)5,54(6)7)55(8)9)45-67(92-72)44-66-41-57(11)40-65(91-66)37-39-84/h26-27,30-36,38,42-43,51-55,59-60,63,65-69,71-74,77-78,84H,11,23-25,28-29,37,39-41,44-50H2,1-10,12-22H3/b30-26+,34-31+,38-27+,56-42+,58-43+/t59-,60-,63+,65-,66+,67+,68+,69+,71+,72+,73+,74+,77-,78-,80+/m0/s1.

What are the key properties of 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol?

2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol has a molecular weight of 1507.07 g/mol, XLogP of 20.12, 36 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol is sourced from PubChem (CID 11389311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).