methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C25H44O5Si — CID 74034814

About methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 74034814) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 74034814
• Molecular Formula: C25H44O5Si
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.30
• IUPAC Name: methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: COC(=O)CCCCC1C=CC2C(O[Si](C)(C)C(C)(C)C)CCCC2C1(C)C(=O)OC
• InChI: InChI=1S/C25H44O5Si/c1-24(2,3)31(7,8)30-21-14-11-13-20-19(21)17-16-18(25(20,4)23(27)29-6)12-9-10-15-22(26)28-5/h16-21H,9-15H2,1-8H3
• InChIKey: GEAAWFACMYCGOZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 74034814) is methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)CCCCC1C=CC2C(O[Si](C)(C)C(C)(C)C)CCCC2C1(C)C(=O)OC.

What is the InChIKey of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is GEAAWFACMYCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-24(2,3)31(7,8)30-21-14-11-13-20-19(21)17-16-18(25(20,4)23(27)29-6)12-9-10-15-22(26)28-5/h16-21H,9-15H2,1-8H3.

What are the key properties of methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 452.71 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 74034814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).