ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C68H110O14Si2 — CID 11136992

About ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 11136992) has the molecular formula C68H110O14Si2 and a molecular weight of 1207.79 g/mol. Its IUPAC name is ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
• PubChem CID: 11136992
• Molecular Formula: C68H110O14Si2
• Molecular Weight: 1207.79 g/mol
• Exact Mass: 1206.74
• IUPAC Name: ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1OC(C)(C)O[C@]12O[C@H]([C@H](C[C@@H](C)C/C(C)=C/[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CO[C@@]13C[C@@H]([C@@H](C)C(O)/C(C)=C/[C@@H]1CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C1)OC(C)(C)O3)OC)[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C68H110O14Si2/c1-22-74-62(70)61-68(82-66(15,16)78-61)47(5)39-57(73-19)60(77-68)56(72-18)37-45(3)35-44(2)36-50-41-51(79-83(20,21)63(7,8)9)43-75-67(50)42-58(76-65(13,14)81-67)48(6)59(69)46(4)38-49-33-34-54(55(40-49)71-17)80-84(64(10,11)12,52-29-25-23-26-30-52)53-31-27-24-28-32-53/h23-32,36,38,45,47-51,54-61,69H,22,33-35,37,39-43H2,1-21H3/b44-36+,46-38+/t45-,47+,48+,49-,50-,51+,54+,55+,56-,57-,58-,59?,60+,61-,67+,68-/m0/s1
• InChIKey: GANIPQGNZICOSV-FTPLTECRSA-N
• XLogP: 12.58
• TPSA: 148.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.79
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The IUPAC name of ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 11136992) is ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@]12O[C@H]([C@H](C[C@@H](C)C/C(C)=C/[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CO[C@@]13C[C@@H]([C@@H](C)C(O)/C(C)=C/[C@@H]1CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C1)OC(C)(C)O3)OC)[C@@H](OC)C[C@H]2C.

What is the InChIKey of ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

The InChIKey is GANIPQGNZICOSV-FTPLTECRSA-N. The full InChI is InChI=1S/C68H110O14Si2/c1-22-74-62(70)61-68(82-66(15,16)78-61)47(5)39-57(73-19)60(77-68)56(72-18)37-45(3)35-44(2)36-50-41-51(79-83(20,21)63(7,8)9)43-75-67(50)42-58(76-65(13,14)81-67)48(6)59(69)46(4)38-49-33-34-54(55(40-49)71-17)80-84(64(10,11)12,52-29-25-23-26-30-52)53-31-27-24-28-32-53/h23-32,36,38,45,47-51,54-61,69H,22,33-35,37,39-43H2,1-21H3/b44-36+,46-38+/t45-,47+,48+,49-,50-,51+,54+,55+,56-,57-,58-,59?,60+,61-,67+,68-/m0/s1.

What are the key properties of ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?

ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 1207.79 g/mol, XLogP of 12.58, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 11136992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).