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

C25H44O3Si — CID 57117531

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

methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate (PubChem CID 57117531) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate.

Molecular Properties

• Compound Name: methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate
• PubChem CID: 57117531
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate
• SMILES: CCC(=CC=CCC(=O)OC)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C25H44O3Si/c1-9-19(13-10-11-15-23(26)27-6)20-16-17-21-22(14-12-18-25(20,21)5)28-29(7,8)24(2,3)4/h10-11,13,20-22H,9,12,14-18H2,1-8H3/t20-,21+,22+,25-/m1/s1
• InChIKey: HEUOGKOHQMHGED-HXKBJWFLSA-N
• XLogP: 7.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate (CID 57117531) is methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate.

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

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

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

The InChIKey is HEUOGKOHQMHGED-HXKBJWFLSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-9-19(13-10-11-15-23(26)27-6)20-16-17-21-22(14-12-18-25(20,21)5)28-29(7,8)24(2,3)4/h10-11,13,20-22H,9,12,14-18H2,1-8H3/t20-,21+,22+,25-/m1/s1.

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

methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate has a molecular weight of 420.71 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]octa-3,5-dienoate is sourced from PubChem (CID 57117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).