dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

C23H38O5Si — CID 102400201

About dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (PubChem CID 102400201) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
• PubChem CID: 102400201
• Molecular Formula: C23H38O5Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.25
• IUPAC Name: dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)[C@]2(C)C(=CC1)C(C)(C)CC[C@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H38O5Si/c1-21(2,3)29(9,10)28-17-13-14-22(4,5)16-12-11-15(19(24)26-7)18(20(25)27-8)23(16,17)6/h12,17H,11,13-14H2,1-10H3/t17-,23-/m1/s1
• InChIKey: WHNUWBDTGCNHDF-UZUQRXQVSA-N
• XLogP: 5.18
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?

The IUPAC name of dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (CID 102400201) is dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?

The canonical SMILES for dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C)C(=CC1)C(C)(C)CC[C@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?

The InChIKey is WHNUWBDTGCNHDF-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-21(2,3)29(9,10)28-17-13-14-22(4,5)16-12-11-15(19(24)26-7)18(20(25)27-8)23(16,17)6/h12,17H,11,13-14H2,1-10H3/t17-,23-/m1/s1.

What are the key properties of dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?

dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 102400201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).