3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane

C23H42O2Si — CID 15807664

About 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane

3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 15807664) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane
• PubChem CID: 15807664
• Molecular Formula: C23H42O2Si
• Molecular Weight: 378.67 g/mol
• Exact Mass: 378.30
• IUPAC Name: 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane
• SMILES: CCC[C@@H]1/C=C\C[C@@H](CCCO[Si](C)(C)C(C)(C)C)/C=C2\[C@H]1CO[C@@H]2C
• InChI: InChI=1S/C23H42O2Si/c1-8-11-20-14-9-12-19(16-21-18(2)24-17-22(20)21)13-10-15-25-26(6,7)23(3,4)5/h9,14,16,18-20,22H,8,10-13,15,17H2,1-7H3/b14-9-,21-16-/t18-,19+,20-,22+/m1/s1
• InChIKey: JFFXHZYJILFRDP-UCIGDSQRSA-N
• XLogP: 6.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane?

The IUPAC name of 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane (CID 15807664) is 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane?

The canonical SMILES for 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane is CCC[C@@H]1/C=C\C[C@@H](CCCO[Si](C)(C)C(C)(C)C)/C=C2\[C@H]1CO[C@@H]2C.

What is the InChIKey of 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane?

The InChIKey is JFFXHZYJILFRDP-UCIGDSQRSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-8-11-20-14-9-12-19(16-21-18(2)24-17-22(20)21)13-10-15-25-26(6,7)23(3,4)5/h9,14,16,18-20,22H,8,10-13,15,17H2,1-7H3/b14-9-,21-16-/t18-,19+,20-,22+/m1/s1.

What are the key properties of 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane?

3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 378.67 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15807664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).