(E)-4-[(1R,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]pent-3-en-1-ol

C23H38O2Si — CID 102371781

About (E)-4-[(1R,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]pent-3-en-1-ol

(E)-4-[(1R,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]pent-3-en-1-ol (PubChem CID 102371781) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is (E)-4-[(1R,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]pent-3-en-1-ol.

Molecular Properties

• Compound Name: (E)-4-[(1R,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]pent-3-en-1-ol
• PubChem CID: 102371781
• Molecular Formula: C23H38O2Si
• Molecular Weight: 374.64 g/mol
• Exact Mass: 374.26
• IUPAC Name: (E)-4-[(1R,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]pent-3-en-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]2/C(C)=C/CCO
• InChI: InChI=1S/C23H38O2Si/c1-16(2)19-13-12-17(3)21-20(11-9-15-26(5,6)7)25-23(22(19)21)18(4)10-8-14-24/h10,12,16,19-24H,8,11,13-14H2,1-7H3/b18-10+/t19-,20-,21-,22-,23+/m1/s1
• InChIKey: NUDNMZZJDDYJDW-YUDRROKVSA-N
• XLogP: 5.21
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.64
LogP ≤ 5	5.21
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 (E)-4-[(1R,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]pent-3-en-1-ol?

The IUPAC name of (E)-4-[(1R,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]pent-3-en-1-ol (CID 102371781) is (E)-4-[(1R,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]pent-3-en-1-ol.

What is the SMILES notation for (E)-4-[(1R,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]pent-3-en-1-ol?

The canonical SMILES for (E)-4-[(1R,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]pent-3-en-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]2/C(C)=C/CCO.

What is the InChIKey of (E)-4-[(1R,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]pent-3-en-1-ol?

The InChIKey is NUDNMZZJDDYJDW-YUDRROKVSA-N. The full InChI is InChI=1S/C23H38O2Si/c1-16(2)19-13-12-17(3)21-20(11-9-15-26(5,6)7)25-23(22(19)21)18(4)10-8-14-24/h10,12,16,19-24H,8,11,13-14H2,1-7H3/b18-10+/t19-,20-,21-,22-,23+/m1/s1.

What are the key properties of (E)-4-[(1R,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]pent-3-en-1-ol?

(E)-4-[(1R,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]pent-3-en-1-ol has a molecular weight of 374.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(1R,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]pent-3-en-1-ol is sourced from PubChem (CID 102371781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).