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

C24H46O3Si — CID 171618428

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

ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (PubChem CID 171618428) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
• PubChem CID: 171618428
• Molecular Formula: C24H46O3Si
• Molecular Weight: 410.72 g/mol
• Exact Mass: 410.32
• IUPAC Name: ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
• SMILES: CCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C24H46O3Si/c1-9-26-22(25)14-10-12-18(2)19-15-16-20-21(13-11-17-24(19,20)6)27-28(7,8)23(3,4)5/h18-21H,9-17H2,1-8H3/t18-,19-,20+,21?,24-/m1/s1
• InChIKey: FXUDDVCIKIJVNU-LOTQQTSYSA-N
• XLogP: 6.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.72
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (CID 171618428) is ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

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

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

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

The InChIKey is FXUDDVCIKIJVNU-LOTQQTSYSA-N. The full InChI is InChI=1S/C24H46O3Si/c1-9-26-22(25)14-10-12-18(2)19-15-16-20-21(13-11-17-24(19,20)6)27-28(7,8)23(3,4)5/h18-21H,9-17H2,1-8H3/t18-,19-,20+,21?,24-/m1/s1.

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

ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate has a molecular weight of 410.72 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is sourced from PubChem (CID 171618428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).