diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate

C33H42O5Si — CID 10875280

About diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate

diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate (PubChem CID 10875280) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate
• PubChem CID: 10875280
• Molecular Formula: C33H42O5Si
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.28
• IUPAC Name: diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate
• SMILES: C=C1CC(C(=O)OCC)(C(=O)OCC)[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC=C[C@@H]12
• InChI: InChI=1S/C33H42O5Si/c1-7-36-30(34)33(31(35)37-8-2)23-24(3)28-21-15-16-25(22-29(28)33)38-39(32(4,5)6,26-17-11-9-12-18-26)27-19-13-10-14-20-27/h9-15,17-21,25,28-29H,3,7-8,16,22-23H2,1-2,4-6H3/t25-,28-,29-/m0/s1
• InChIKey: FSFOCATWDNXZFX-FMYROPPKSA-N
• XLogP: 5.59
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate?

The IUPAC name of diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate (CID 10875280) is diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate.

What is the SMILES notation for diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate?

The canonical SMILES for diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC=C[C@@H]12.

What is the InChIKey of diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate?

The InChIKey is FSFOCATWDNXZFX-FMYROPPKSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-7-36-30(34)33(31(35)37-8-2)23-24(3)28-21-15-16-25(22-29(28)33)38-39(32(4,5)6,26-17-11-9-12-18-26)27-19-13-10-14-20-27/h9-15,17-21,25,28-29H,3,7-8,16,22-23H2,1-2,4-6H3/t25-,28-,29-/m0/s1.

What are the key properties of diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate?

diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate has a molecular weight of 546.78 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate is sourced from PubChem (CID 10875280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).