[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

C46H64O9Si — CID 10876493

IUPAC[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CCO[C@H]2C[C@H]3O[C@H]4CC=C(C[C@H]5O[C@H]6C[C@@H](OCc7ccccc7)[C@H](CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@H]12
InChIInChI=1S/C46H64O9Si/c1-30-19-22-48-44-27-41-42(54-45(30)44)25-38-34(51-41)18-17-33(50-38)23-37-43(55-56(5,6)46(2,3)4)26-40-39(53-37)24-36(49-29-32-15-11-8-12-16-32)35(52-40)20-21-47-28-31-13-9-7-10-14-31/h7-17,19,34-45H,18,20-29H2,1-6H3/t34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45+/m0/s1
InChIKeyCJEKXZTXGDEXGA-HCWLWOELSA-N
MW789.10 g/mol
LogP8.61
Rot. Bonds12

About [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10876493) has the molecular formula C46H64O9Si and a molecular weight of 789.10 g/mol. Its IUPAC name is [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10876493
Molecular FormulaC46H64O9Si
Molecular Weight789.10 g/mol
Exact Mass788.43
IUPAC Name[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CCO[C@H]2C[C@H]3O[C@H]4CC=C(C[C@H]5O[C@H]6C[C@@H](OCc7ccccc7)[C@H](CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@H]12
InChIInChI=1S/C46H64O9Si/c1-30-19-22-48-44-27-41-42(54-45(30)44)25-38-34(51-41)18-17-33(50-38)23-37-43(55-56(5,6)46(2,3)4)26-40-39(53-37)24-36(49-29-32-15-11-8-12-16-32)35(52-40)20-21-47-28-31-13-9-7-10-14-31/h7-17,19,34-45H,18,20-29H2,1-6H3/t34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45+/m0/s1
InChIKeyCJEKXZTXGDEXGA-HCWLWOELSA-N
XLogP8.61
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane (CID 10876493) is [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is CC1=CCO[C@H]2C[C@H]3O[C@H]4CC=C(C[C@H]5O[C@H]6C[C@@H](OCc7ccccc7)[C@H](CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@H]12.
What is the InChIKey of [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CJEKXZTXGDEXGA-HCWLWOELSA-N. The full InChI is InChI=1S/C46H64O9Si/c1-30-19-22-48-44-27-41-42(54-45(30)44)25-38-34(51-41)18-17-33(50-38)23-37-43(55-56(5,6)46(2,3)4)26-40-39(53-37)24-36(49-29-32-15-11-8-12-16-32)35(52-40)20-21-47-28-31-13-9-7-10-14-31/h7-17,19,34-45H,18,20-29H2,1-6H3/t34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45+/m0/s1.
What are the key properties of [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 789.10 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,6S,7R,8aS)-2-[[(1R,3S,8R,10S,12R,17S)-13-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadeca-5,13-dien-6-yl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10876493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).