[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate

C25H46O9SSi — CID 11028033

IUPAC[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate
SMILESCOCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H](OCOC)[C@]21C
InChIInChI=1S/C25H46O9SSi/c1-18-11-12-24(15-30-16-28-6)20(13-18)32-25(34-36(9,10)22(2,3)4)21(33-35(8,26)27)14-19(23(24,25)5)31-17-29-7/h13,19-21H,11-12,14-17H2,1-10H3/t19-,20-,21+,23-,24-,25+/m1/s1
InChIKeyGKGYLBVUQNWUKY-AUDSRSPDSA-N
MW550.79 g/mol
LogP4.19
Rot. Bonds11

About [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate

[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate (PubChem CID 11028033) has the molecular formula C25H46O9SSi and a molecular weight of 550.79 g/mol. Its IUPAC name is [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate
PubChem CID11028033
Molecular FormulaC25H46O9SSi
Molecular Weight550.79 g/mol
Exact Mass550.26
IUPAC Name[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate
SMILESCOCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H](OCOC)[C@]21C
InChIInChI=1S/C25H46O9SSi/c1-18-11-12-24(15-30-16-28-6)20(13-18)32-25(34-36(9,10)22(2,3)4)21(33-35(8,26)27)14-19(23(24,25)5)31-17-29-7/h13,19-21H,11-12,14-17H2,1-10H3/t19-,20-,21+,23-,24-,25+/m1/s1
InChIKeyGKGYLBVUQNWUKY-AUDSRSPDSA-N
XLogP4.19
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 54.19
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate?
The IUPAC name of [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate (CID 11028033) is [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate.
What is the SMILES notation for [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate?
The canonical SMILES for [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate is COCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H](OCOC)[C@]21C.
What is the InChIKey of [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate?
The InChIKey is GKGYLBVUQNWUKY-AUDSRSPDSA-N. The full InChI is InChI=1S/C25H46O9SSi/c1-18-11-12-24(15-30-16-28-6)20(13-18)32-25(34-36(9,10)22(2,3)4)21(33-35(8,26)27)14-19(23(24,25)5)31-17-29-7/h13,19-21H,11-12,14-17H2,1-10H3/t19-,20-,21+,23-,24-,25+/m1/s1.
What are the key properties of [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate?
[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate has a molecular weight of 550.79 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate is sourced from PubChem (CID 11028033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).