ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate

C25H48O3Si — CID 70276507

About ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate

ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate (PubChem CID 70276507) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate
• PubChem CID: 70276507
• Molecular Formula: C25H48O3Si
• Molecular Weight: 424.74 g/mol
• Exact Mass: 424.34
• IUPAC Name: ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate
• SMILES: CCOC(=O)CCC[C@@H](C)[C@H]1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C25H48O3Si/c1-9-27-23(26)17-10-13-19(2)20-14-11-15-21-22(16-12-18-25(20,21)6)28-29(7,8)24(3,4)5/h19-22H,9-18H2,1-8H3/t19-,20-,21+,22+,25-/m1/s1
• InChIKey: QDQDWSGPRCVFFZ-SHNSKLSNSA-N
• XLogP: 7.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.74
LogP ≤ 5	7.35
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,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate?

The IUPAC name of ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate (CID 70276507) is ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate.

What is the SMILES notation for ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate?

The canonical SMILES for ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate is CCOC(=O)CCC[C@@H](C)[C@H]1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate?

The InChIKey is QDQDWSGPRCVFFZ-SHNSKLSNSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-9-27-23(26)17-10-13-19(2)20-14-11-15-21-22(16-12-18-25(20,21)6)28-29(7,8)24(3,4)5/h19-22H,9-18H2,1-8H3/t19-,20-,21+,22+,25-/m1/s1.

What are the key properties of ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate?

ethyl (5R)-5-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate has a molecular weight of 424.74 g/mol, XLogP of 7.35, 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,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]hexanoate is sourced from PubChem (CID 70276507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).