3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane

C22H40O2Si — CID 177435591

IUPAC3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane
SMILESCCC[C@H]1C=C[C@H](CCCO[Si](C)(C)C(C)(C)C)C/C=C2/COC[C@H]21
InChIInChI=1S/C22H40O2Si/c1-7-9-19-13-11-18(12-14-20-16-23-17-21(19)20)10-8-15-24-25(5,6)22(2,3)4/h11,13-14,18-19,21H,7-10,12,15-17H2,1-6H3/b13-11?,20-14-/t18-,19-,21-/m0/s1
InChIKeyJCUQFNKSLBRSDG-HYIBMIHUSA-N
MW364.65 g/mol
LogP6.35
Rot. Bonds7

About 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane

3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 177435591) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane
PubChem CID177435591
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane
SMILESCCC[C@H]1C=C[C@H](CCCO[Si](C)(C)C(C)(C)C)C/C=C2/COC[C@H]21
InChIInChI=1S/C22H40O2Si/c1-7-9-19-13-11-18(12-14-20-16-23-17-21(19)20)10-8-15-24-25(5,6)22(2,3)4/h11,13-14,18-19,21H,7-10,12,15-17H2,1-6H3/b13-11?,20-14-/t18-,19-,21-/m0/s1
InChIKeyJCUQFNKSLBRSDG-HYIBMIHUSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane (CID 177435591) is 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane is CCC[C@H]1C=C[C@H](CCCO[Si](C)(C)C(C)(C)C)C/C=C2/COC[C@H]21.
What is the InChIKey of 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane?
The InChIKey is JCUQFNKSLBRSDG-HYIBMIHUSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-7-9-19-13-11-18(12-14-20-16-23-17-21(19)20)10-8-15-24-25(5,6)22(2,3)4/h11,13-14,18-19,21H,7-10,12,15-17H2,1-6H3/b13-11?,20-14-/t18-,19-,21-/m0/s1.
What are the key properties of 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane?
3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 364.65 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 177435591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).