[3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C27H44O5Si — CID 10227471

About [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 10227471) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• PubChem CID: 10227471
• Molecular Formula: C27H44O5Si
• Molecular Weight: 476.73 g/mol
• Exact Mass: 476.30
• IUPAC Name: [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C)CC(=O)O3)C21
• InChI: InChI=1S/C27H44O5Si/c1-8-18(3)27(29)31-24-14-17(2)13-20-10-9-19(4)23(26(20)24)12-11-21-15-22(16-25(28)30-21)32-33(5,6)7/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3
• InChIKey: CZWIDMHJBWCSKO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.73
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 10227471) is [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

What is the SMILES notation for [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The canonical SMILES for [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C)CC(=O)O3)C21.

What is the InChIKey of [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The InChIKey is CZWIDMHJBWCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-8-18(3)27(29)31-24-14-17(2)13-20-10-9-19(4)23(26(20)24)12-11-21-15-22(16-25(28)30-21)32-33(5,6)7/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3.

What are the key properties of [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

[3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 476.73 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 10227471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).