methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate

C23H38O5Si — CID 134866505

About methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate

methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate (PubChem CID 134866505) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 134866505
• Molecular Formula: C23H38O5Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.25
• IUPAC Name: methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate
• SMILES: COC(=O)[C@@]1(C)C=C(O[Si](C)(C)C)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O
• InChI: InChI=1S/C23H38O5Si/c1-16-10-11-19-20(22(16,3)12-9-13-27-17(2)24)14-18(28-29(6,7)8)15-23(19,4)21(25)26-5/h14-16,19H,9-13H2,1-8H3/t16?,19-,22-,23-/m0/s1
• InChIKey: JTADCJUSQRQBPP-FXOHPGFLSA-N
• XLogP: 5.24
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	5.24
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate?

The IUPAC name of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate (CID 134866505) is methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate.

What is the SMILES notation for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate?

The canonical SMILES for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)C=C(O[Si](C)(C)C)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O.

What is the InChIKey of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate?

The InChIKey is JTADCJUSQRQBPP-FXOHPGFLSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-16-10-11-19-20(22(16,3)12-9-13-27-17(2)24)14-18(28-29(6,7)8)15-23(19,4)21(25)26-5/h14-16,19H,9-13H2,1-8H3/t16?,19-,22-,23-/m0/s1.

What are the key properties of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate?

methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134866505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).