(4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one

C21H36O2Si — CID 11210247

About (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one

(4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one (PubChem CID 11210247) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one.

Molecular Properties

• Compound Name: (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one
• PubChem CID: 11210247
• Molecular Formula: C21H36O2Si
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.25
• IUPAC Name: (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one
• SMILES: C[C@H]1C=CC[C@@H]2[C@@]1(C)C(=O)C=C[C@@]2(C)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H36O2Si/c1-16-10-9-11-17-20(5,13-12-18(22)21(16,17)6)14-15-23-24(7,8)19(2,3)4/h9-10,12-13,16-17H,11,14-15H2,1-8H3/t16-,17-,20-,21-/m0/s1
• InChIKey: FPSFFVOUPRPXHK-USNOLKROSA-N
• XLogP: 5.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one?

The IUPAC name of (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one (CID 11210247) is (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one.

What is the SMILES notation for (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one?

The canonical SMILES for (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one is C[C@H]1C=CC[C@@H]2[C@@]1(C)C(=O)C=C[C@@]2(C)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one?

The InChIKey is FPSFFVOUPRPXHK-USNOLKROSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-16-10-9-11-17-20(5,13-12-18(22)21(16,17)6)14-15-23-24(7,8)19(2,3)4/h9-10,12-13,16-17H,11,14-15H2,1-8H3/t16-,17-,20-,21-/m0/s1.

What are the key properties of (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one?

(4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one has a molecular weight of 348.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one is sourced from PubChem (CID 11210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).