methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C37H60O5Si2 — CID 174232135

About methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 174232135) has the molecular formula C37H60O5Si2 and a molecular weight of 641.05 g/mol. Its IUPAC name is methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• PubChem CID: 174232135
• Molecular Formula: C37H60O5Si2
• Molecular Weight: 641.05 g/mol
• Exact Mass: 640.40
• IUPAC Name: methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• SMILES: CC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H60O5Si2/c1-14-15-18-26(2)30(41-43(10,11)36(3,4)5)24-23-28-31(42-44(12,13)37(6,7)8)25-32-34(28)29-21-16-19-27(35(29)40-32)20-17-22-33(38)39-9/h16,19,21,23-24,26,28,30-32,34H,17-18,20,22,25H2,1-13H3/b24-23+/t26-,28+,30+,31-,32-,34-/m0/s1
• InChIKey: XTTSNVODRRBRED-JNZIASNKSA-N
• XLogP: 9.43
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.05
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The IUPAC name of methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 174232135) is methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

What is the SMILES notation for methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The canonical SMILES for methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is CC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The InChIKey is XTTSNVODRRBRED-JNZIASNKSA-N. The full InChI is InChI=1S/C37H60O5Si2/c1-14-15-18-26(2)30(41-43(10,11)36(3,4)5)24-23-28-31(42-44(12,13)37(6,7)8)25-32-34(28)29-21-16-19-27(35(29)40-32)20-17-22-33(38)39-9/h16,19,21,23-24,26,28,30-32,34H,17-18,20,22,25H2,1-13H3/b24-23+/t26-,28+,30+,31-,32-,34-/m0/s1.

What are the key properties of methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 641.05 g/mol, XLogP of 9.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 174232135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).