3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane

C29H56O4Si2 — CID 155933276

About 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane

3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 155933276) has the molecular formula C29H56O4Si2 and a molecular weight of 524.94 g/mol. Its IUPAC name is 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane
• PubChem CID: 155933276
• Molecular Formula: C29H56O4Si2
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.37
• IUPAC Name: 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane
• SMILES: COCOCCC[C@]12C=CCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C2CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H56O4Si2/c1-27(2,3)34(8,9)32-21-14-17-25-26(33-35(10,11)28(4,5)6)22-24-16-12-13-18-29(24,25)19-15-20-31-23-30-7/h13,18,24H,12,14-17,19-23H2,1-11H3/t24-,29+/m0/s1
• InChIKey: UHZKNNBQPBUZOA-PWUYWRBVSA-N
• XLogP: 8.82
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	8.82
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane?

The IUPAC name of 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane (CID 155933276) is 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane?

The canonical SMILES for 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane is COCOCCC[C@]12C=CCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C2CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane?

The InChIKey is UHZKNNBQPBUZOA-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H56O4Si2/c1-27(2,3)34(8,9)32-21-14-17-25-26(33-35(10,11)28(4,5)6)22-24-16-12-13-18-29(24,25)19-15-20-31-23-30-7/h13,18,24H,12,14-17,19-23H2,1-11H3/t24-,29+/m0/s1.

What are the key properties of 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane?

3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 524.94 g/mol, XLogP of 8.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[3-(methoxymethoxy)propyl]-3,3a,4,5-tetrahydroinden-1-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 155933276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).