4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol

C57H90O8Si2 — CID 101169862

About 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol

4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol (PubChem CID 101169862) has the molecular formula C57H90O8Si2 and a molecular weight of 959.51 g/mol. Its IUPAC name is 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol.

Molecular Properties

• Compound Name: 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol
• PubChem CID: 101169862
• Molecular Formula: C57H90O8Si2
• Molecular Weight: 959.51 g/mol
• Exact Mass: 958.62
• IUPAC Name: 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol
• SMILES: C=C(C[C@H](C)C[C@@H]1CC=CCO1)C[C@@H](/C=C/C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](/C=C/[C@@H]1CC(C)=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)OCOC)OC(C)CC(C)O
• InChI: InChI=1S/C57H90O8Si2/c1-43(37-48-24-21-22-34-60-48)36-44(2)38-49(63-47(5)41-46(4)58)25-23-30-55(65-67(57(9,10)11,52-26-17-15-18-27-52)53-28-19-16-20-29-53)54(61-42-59-12)32-31-50-39-45(3)40-51(64-50)33-35-62-66(13,14)56(6,7)8/h15-23,25-29,31-32,40,43,46-51,54-55,58H,2,24,30,33-39,41-42H2,1,3-14H3/b25-23+,32-31+/t43-,46?,47?,48-,49+,50+,51+,54-,55-/m0/s1
• InChIKey: HYAABXDSFMIQIW-CPTDCWPMSA-N
• XLogP: 12.19
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.51
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol?

The IUPAC name of 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol (CID 101169862) is 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol.

What is the SMILES notation for 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol?

The canonical SMILES for 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol is C=C(C[C@H](C)C[C@@H]1CC=CCO1)C[C@@H](/C=C/C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](/C=C/[C@@H]1CC(C)=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)OCOC)OC(C)CC(C)O.

What is the InChIKey of 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol?

The InChIKey is HYAABXDSFMIQIW-CPTDCWPMSA-N. The full InChI is InChI=1S/C57H90O8Si2/c1-43(37-48-24-21-22-34-60-48)36-44(2)38-49(63-47(5)41-46(4)58)25-23-30-55(65-67(57(9,10)11,52-26-17-15-18-27-52)53-28-19-16-20-29-53)54(61-42-59-12)32-31-50-39-45(3)40-51(64-50)33-35-62-66(13,14)56(6,7)8/h15-23,25-29,31-32,40,43,46-51,54-55,58H,2,24,30,33-39,41-42H2,1,3-14H3/b25-23+,32-31+/t43-,46?,47?,48-,49+,50+,51+,54-,55-/m0/s1.

What are the key properties of 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol?

4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol has a molecular weight of 959.51 g/mol, XLogP of 12.19, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6S,7E,10S,11S,12E)-13-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-3,6-dihydro-2H-pyran-2-yl]-11-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dien-6-yl]oxypentan-2-ol is sourced from PubChem (CID 101169862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).