1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone

C21H38O3Si — CID 10666621

About 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone

1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone (PubChem CID 10666621) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone
• PubChem CID: 10666621
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone
• SMILES: CO/C=C1\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@H](C(C)=O)C[C@@H]12
• InChI: InChI=1S/C21H38O3Si/c1-15(22)16-11-12-21(5)18(13-16)17(14-23-6)9-10-19(21)24-25(7,8)20(2,3)4/h14,16,18-19H,9-13H2,1-8H3/b17-14+/t16-,18+,19-,21-/m1/s1
• InChIKey: WYJPUIIGBXRSEK-PGXVTJKQSA-N
• XLogP: 5.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone?

The IUPAC name of 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone (CID 10666621) is 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone is CO/C=C1\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@H](C(C)=O)C[C@@H]12.

What is the InChIKey of 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone?

The InChIKey is WYJPUIIGBXRSEK-PGXVTJKQSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-15(22)16-11-12-21(5)18(13-16)17(14-23-6)9-10-19(21)24-25(7,8)20(2,3)4/h14,16,18-19H,9-13H2,1-8H3/b17-14+/t16-,18+,19-,21-/m1/s1.

What are the key properties of 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone?

1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone has a molecular weight of 366.62 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4aR,5R,8E,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethylidene)-4a-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 10666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).