ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C22H40O3Si — CID 71546756

About ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 71546756) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
• PubChem CID: 71546756
• Molecular Formula: C22H40O3Si
• Molecular Weight: 380.65 g/mol
• Exact Mass: 380.27
• IUPAC Name: ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@@H]1C
• InChI: InChI=1S/C22H40O3Si/c1-10-24-21(23)18-14(2)11-12-17-13-15(3)20(16(4)19(17)18)25-26(8,9)22(5,6)7/h11-12,14-20H,10,13H2,1-9H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
• InChIKey: HVLNRLOGHXNCHV-DTMQFJJTSA-N
• XLogP: 5.67
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?

The IUPAC name of ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 71546756) is ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?

The canonical SMILES for ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@@H]1C.

What is the InChIKey of ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?

The InChIKey is HVLNRLOGHXNCHV-DTMQFJJTSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-10-24-21(23)18-14(2)11-12-17-13-15(3)20(16(4)19(17)18)25-26(8,9)22(5,6)7/h11-12,14-20H,10,13H2,1-9H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1.

What are the key properties of ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?

ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 380.65 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 71546756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).