[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate

C23H36O4Si — CID 10971485

About [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate

[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate (PubChem CID 10971485) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate.

Molecular Properties

• Compound Name: [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate
• PubChem CID: 10971485
• Molecular Formula: C23H36O4Si
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.24
• IUPAC Name: [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate
• SMILES: CC(=O)O[C@@H]1C=C(C)C(=O)[C@]2(C)[C@@H]3CCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@H]12
• InChI: InChI=1S/C23H36O4Si/c1-14-12-20(26-15(2)24)18-13-19(27-28(7,8)22(3,4)5)16-10-9-11-17(16)23(18,6)21(14)25/h12,17-18,20H,9-11,13H2,1-8H3/t17-,18-,20-,23-/m1/s1
• InChIKey: QNNYJQLCHUDIQT-IVKZONNUSA-N
• XLogP: 5.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate?

The IUPAC name of [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate (CID 10971485) is [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate.

What is the SMILES notation for [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate?

The canonical SMILES for [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate is CC(=O)O[C@@H]1C=C(C)C(=O)[C@]2(C)[C@@H]3CCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@H]12.

What is the InChIKey of [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate?

The InChIKey is QNNYJQLCHUDIQT-IVKZONNUSA-N. The full InChI is InChI=1S/C23H36O4Si/c1-14-12-20(26-15(2)24)18-13-19(27-28(7,8)22(3,4)5)16-10-9-11-17(16)23(18,6)21(14)25/h12,17-18,20H,9-11,13H2,1-8H3/t17-,18-,20-,23-/m1/s1.

What are the key properties of [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate?

[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate has a molecular weight of 404.62 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate is sourced from PubChem (CID 10971485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).