[(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C70H98O11Si — CID 159192229

About [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

[(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 159192229) has the molecular formula C70H98O11Si and a molecular weight of 1143.63 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
• PubChem CID: 159192229
• Molecular Formula: C70H98O11Si
• Molecular Weight: 1143.63 g/mol
• Exact Mass: 1142.69
• IUPAC Name: [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
• SMILES: C=C=C(C)C[C@@H](C)CC[C@@H]1O[C@@H](CC(C(=O)CC2O[C@H]3[C@@H](C)[C@H]4O[C@@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H]6O[C@H](CCC)[C@H](C)C[C@@H]6O[C@H]5CC(C)OC)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)CC1=C
• InChI: InChI=1S/C70H98O11Si/c1-14-25-57-46(6)38-60-65(77-57)48(8)66(61(76-60)39-47(7)73-13)80-63(72)41-51-33-35-59-64(75-51)49(9)67-69(78-59)68(81-82(70(10,11)12,53-28-21-17-22-29-53)54-30-23-18-24-31-54)62(79-67)42-56(71)55(50-26-19-16-20-27-50)40-52-37-45(5)58(74-52)34-32-44(4)36-43(3)15-2/h16-24,26-31,44,46-49,51-52,55,57-62,64-69H,2,5,14,25,32-42H2,1,3-4,6-13H3/t44-,46+,47?,48-,49-,51+,52+,55?,57+,58-,59-,60-,61-,62?,64+,65-,66+,67-,68-,69+/m0/s1
• InChIKey: QJSIPEWFCQHUIK-IJLRPQBKSA-N
• XLogP: 12.76
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.63
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 159192229) is [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The canonical SMILES for [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C=C=C(C)C[C@@H](C)CC[C@@H]1O[C@@H](CC(C(=O)CC2O[C@H]3[C@@H](C)[C@H]4O[C@@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H]6O[C@H](CCC)[C@H](C)C[C@@H]6O[C@H]5CC(C)OC)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)CC1=C.

What is the InChIKey of [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The InChIKey is QJSIPEWFCQHUIK-IJLRPQBKSA-N. The full InChI is InChI=1S/C70H98O11Si/c1-14-25-57-46(6)38-60-65(77-57)48(8)66(61(76-60)39-47(7)73-13)80-63(72)41-51-33-35-59-64(75-51)49(9)67-69(78-59)68(81-82(70(10,11)12,53-28-21-17-22-29-53)54-30-23-18-24-31-54)62(79-67)42-56(71)55(50-26-19-16-20-27-50)40-52-37-45(5)58(74-52)34-32-44(4)36-43(3)15-2/h16-24,26-31,44,46-49,51-52,55,57-62,64-69H,2,5,14,25,32-42H2,1,3-4,6-13H3/t44-,46+,47?,48-,49-,51+,52+,55?,57+,58-,59-,60-,61-,62?,64+,65-,66+,67-,68-,69+/m0/s1.

What are the key properties of [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

[(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 1143.63 g/mol, XLogP of 12.76, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 159192229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).