ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate

C23H44O4Si — CID 11165844

About ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate

ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate (PubChem CID 11165844) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate
• PubChem CID: 11165844
• Molecular Formula: C23H44O4Si
• Molecular Weight: 412.69 g/mol
• Exact Mass: 412.30
• IUPAC Name: ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate
• SMILES: CCOC(=O)CCO[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C23H44O4Si/c1-9-25-21(24)14-16-26-17(2)18-12-13-19-20(11-10-15-23(18,19)6)27-28(7,8)22(3,4)5/h17-20H,9-16H2,1-8H3/t17-,18+,19-,20-,23+/m0/s1
• InChIKey: UBKYGHHZIXEZEA-WMZOXILCSA-N
• XLogP: 5.95
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate?

The IUPAC name of ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate (CID 11165844) is ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate.

What is the SMILES notation for ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate?

The canonical SMILES for ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate is CCOC(=O)CCO[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate?

The InChIKey is UBKYGHHZIXEZEA-WMZOXILCSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-9-25-21(24)14-16-26-17(2)18-12-13-19-20(11-10-15-23(18,19)6)27-28(7,8)22(3,4)5/h17-20H,9-16H2,1-8H3/t17-,18+,19-,20-,23+/m0/s1.

What are the key properties of ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate?

ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate has a molecular weight of 412.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate is sourced from PubChem (CID 11165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).