3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol

C22H38O2Si — CID 102371774

About 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol

3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol (PubChem CID 102371774) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol.

Molecular Properties

• Compound Name: 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol
• PubChem CID: 102371774
• Molecular Formula: C22H38O2Si
• Molecular Weight: 362.63 g/mol
• Exact Mass: 362.26
• IUPAC Name: 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol
• SMILES: CC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC#C[Si](C)(C)C)O[C@H]2C(C)CCO
• InChI: InChI=1S/C22H38O2Si/c1-15(2)18-11-10-16(3)20-19(9-8-14-25(5,6)7)24-22(21(18)20)17(4)12-13-23/h10,15,17-23H,9,11-13H2,1-7H3/t17?,18-,19-,20-,21-,22+/m1/s1
• InChIKey: IXZAOAZGERIUFR-LTOWJXQQSA-N
• XLogP: 4.90
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol?

The IUPAC name of 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol (CID 102371774) is 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol.

What is the SMILES notation for 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol?

The canonical SMILES for 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol is CC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC#C[Si](C)(C)C)O[C@H]2C(C)CCO.

What is the InChIKey of 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol?

The InChIKey is IXZAOAZGERIUFR-LTOWJXQQSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-15(2)18-11-10-16(3)20-19(9-8-14-25(5,6)7)24-22(21(18)20)17(4)12-13-23/h10,15,17-23H,9,11-13H2,1-7H3/t17?,18-,19-,20-,21-,22+/m1/s1.

What are the key properties of 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol?

3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol has a molecular weight of 362.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol is sourced from PubChem (CID 102371774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).