(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

C21H42O4Si2 — CID 11811746

About (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 11811746) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
• PubChem CID: 11811746
• Molecular Formula: C21H42O4Si2
• Molecular Weight: 414.74 g/mol
• Exact Mass: 414.26
• IUPAC Name: (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
• SMILES: CC(C)(C)[Si](C)(C)OCCCC[C@@H]1O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O
• InChI: InChI=1S/C21H42O4Si2/c1-20(2,3)27(7,8)23-16-12-10-13-17-19(22)21(25-26(4,5)6)15-11-9-14-18(21)24-17/h17-18H,9-16H2,1-8H3/t17-,18+,21+/m0/s1
• InChIKey: YUBNNYONHBLGOW-WAOWUJCRSA-N
• XLogP: 5.68
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?

The IUPAC name of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (CID 11811746) is (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

What is the SMILES notation for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?

The canonical SMILES for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is CC(C)(C)[Si](C)(C)OCCCC[C@@H]1O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O.

What is the InChIKey of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?

The InChIKey is YUBNNYONHBLGOW-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-20(2,3)27(7,8)23-16-12-10-13-17-19(22)21(25-26(4,5)6)15-11-9-14-18(21)24-17/h17-18H,9-16H2,1-8H3/t17-,18+,21+/m0/s1.

What are the key properties of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?

(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 414.74 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 11811746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).