(4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one

C57H86O8Si3 — CID 25146571

About (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one

(4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one (PubChem CID 25146571) has the molecular formula C57H86O8Si3 and a molecular weight of 983.56 g/mol. Its IUPAC name is (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one
• PubChem CID: 25146571
• Molecular Formula: C57H86O8Si3
• Molecular Weight: 983.56 g/mol
• Exact Mass: 982.56
• IUPAC Name: (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one
• SMILES: COc1ccc(CO[C@@H](C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)C(C)(C)C(=O)C[C@@H]2C/C(=C/[Si](C)(C)C)C[C@H](/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C57H86O8Si3/c1-54(2,3)67(15,16)62-41-56(7,8)32-31-45-33-43(40-66(12,13)14)34-46(63-45)36-51(58)57(9,10)52(61-39-42-27-29-44(60-11)30-28-42)37-47-35-48(38-53(59)64-47)65-68(55(4,5)6,49-23-19-17-20-24-49)50-25-21-18-22-26-50/h17-32,40,45-48,52H,33-39,41H2,1-16H3/b32-31+,43-40+/t45-,46-,47+,48+,52-/m0/s1
• InChIKey: FCUGCPRVLHQJRB-DMVDBXLUSA-N
• XLogP: 12.56
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.56
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one?

The IUPAC name of (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one (CID 25146571) is (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one.

What is the SMILES notation for (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one?

The canonical SMILES for (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one is COc1ccc(CO[C@@H](C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)C(C)(C)C(=O)C[C@@H]2C/C(=C/[Si](C)(C)C)C[C@H](/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)O2)cc1.

What is the InChIKey of (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one?

The InChIKey is FCUGCPRVLHQJRB-DMVDBXLUSA-N. The full InChI is InChI=1S/C57H86O8Si3/c1-54(2,3)67(15,16)62-41-56(7,8)32-31-45-33-43(40-66(12,13)14)34-46(63-45)36-51(58)57(9,10)52(61-39-42-27-29-44(60-11)30-28-42)37-47-35-48(38-53(59)64-47)65-68(55(4,5)6,49-23-19-17-20-24-49)50-25-21-18-22-26-50/h17-32,40,45-48,52H,33-39,41H2,1-16H3/b32-31+,43-40+/t45-,46-,47+,48+,52-/m0/s1.

What are the key properties of (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one?

(4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one has a molecular weight of 983.56 g/mol, XLogP of 12.56, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[(2S)-5-[(2S,4Z,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbut-1-enyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxopentyl]-4-[tert-butyl(diphenyl)silyl]oxyoxan-2-one is sourced from PubChem (CID 25146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).