[(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate

C40H72O10SSi3 — CID 11768020

About [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate

[(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate (PubChem CID 11768020) has the molecular formula C40H72O10SSi3 and a molecular weight of 829.33 g/mol. Its IUPAC name is [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate
• PubChem CID: 11768020
• Molecular Formula: C40H72O10SSi3
• Molecular Weight: 829.33 g/mol
• Exact Mass: 828.42
• IUPAC Name: [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate
• SMILES: CCOC(C)O[C@@H]1C=C2C#C[C@@](O[Si](CC)(CC)CC)([C@H]3COC(C)(C)O3)[C@@H](OS(C)(=O)=O)C#CC[C@@]2(O[Si](CC)(CC)CC)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H72O10SSi3/c1-17-43-31(8)45-33-29-32-26-28-40(35-30-44-38(12,13)46-35,50-54(21-5,22-6)23-7)34(47-51(14,41)42)25-24-27-39(32,49-53(18-2,19-3)20-4)36(33)48-52(15,16)37(9,10)11/h29,31,33-36H,17-23,27,30H2,1-16H3/t31?,33-,34+,35-,36+,39+,40+/m1/s1
• InChIKey: QQWWZSQFIJVAFA-YZJZLYGASA-N
• XLogP: 8.51
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.33
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate?

The IUPAC name of [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate (CID 11768020) is [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate.

What is the SMILES notation for [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate?

The canonical SMILES for [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate is CCOC(C)O[C@@H]1C=C2C#C[C@@](O[Si](CC)(CC)CC)([C@H]3COC(C)(C)O3)[C@@H](OS(C)(=O)=O)C#CC[C@@]2(O[Si](CC)(CC)CC)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate?

The InChIKey is QQWWZSQFIJVAFA-YZJZLYGASA-N. The full InChI is InChI=1S/C40H72O10SSi3/c1-17-43-31(8)45-33-29-32-26-28-40(35-30-44-38(12,13)46-35,50-54(21-5,22-6)23-7)34(47-51(14,41)42)25-24-27-39(32,49-53(18-2,19-3)20-4)36(33)48-52(15,16)37(9,10)11/h29,31,33-36H,17-23,27,30H2,1-16H3/t31?,33-,34+,35-,36+,39+,40+/m1/s1.

What are the key properties of [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate?

[(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate has a molecular weight of 829.33 g/mol, XLogP of 8.51, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate is sourced from PubChem (CID 11768020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).