(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one

C22H44O3Si2 — CID 53242593

About (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one

(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one (PubChem CID 53242593) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

• Compound Name: (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
• PubChem CID: 53242593
• Molecular Formula: C22H44O3Si2
• Molecular Weight: 412.76 g/mol
• Exact Mass: 412.28
• IUPAC Name: (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)CCC[C@@]12O[Si](C)(C)C
• InChI: InChI=1S/C22H44O3Si2/c1-19(2,3)27(10,11)24-18-14-16-21(6)17(23)13-12-15-22(21,20(18,4)5)25-26(7,8)9/h18H,12-16H2,1-11H3/t18-,21+,22+/m0/s1
• InChIKey: CEOOTJYADYHSIE-VLCRHTCISA-N
• XLogP: 6.55
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.76
LogP ≤ 5	6.55
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 (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one?

The IUPAC name of (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one (CID 53242593) is (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one.

What is the SMILES notation for (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one?

The canonical SMILES for (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)CCC[C@@]12O[Si](C)(C)C.

What is the InChIKey of (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one?

The InChIKey is CEOOTJYADYHSIE-VLCRHTCISA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-19(2,3)27(10,11)24-18-14-16-21(6)17(23)13-12-15-22(21,20(18,4)5)25-26(7,8)9/h18H,12-16H2,1-11H3/t18-,21+,22+/m0/s1.

What are the key properties of (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one?

(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 412.76 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 53242593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).