3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid

C25H44O6Si — CID 162402329

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid (PubChem CID 162402329) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid
• PubChem CID: 162402329
• Molecular Formula: C25H44O6Si
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.29
• IUPAC Name: 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid
• SMILES: COC(=O)CCC1C(=O)CCC2C(C)(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)CCC12C
• InChI: InChI=1S/C25H44O6Si/c1-23(2,3)32(7,8)31-20-13-15-24(4)17(9-12-22(29)30-6)18(26)10-11-19(24)25(20,5)16-14-21(27)28/h17,19-20H,9-16H2,1-8H3,(H,27,28)
• InChIKey: VBADMSNDYJFLIB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid?

The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid (CID 162402329) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid is COC(=O)CCC1C(=O)CCC2C(C)(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)CCC12C.

What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid?

The InChIKey is VBADMSNDYJFLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-23(2,3)32(7,8)31-20-13-15-24(4)17(9-12-22(29)30-6)18(26)10-11-19(24)25(20,5)16-14-21(27)28/h17,19-20H,9-16H2,1-8H3,(H,27,28).

What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid?

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid has a molecular weight of 468.71 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 162402329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).