diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C26H44O5Si — CID 12966275

About diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate

diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 12966275) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
• PubChem CID: 12966275
• Molecular Formula: C26H44O5Si
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.30
• IUPAC Name: diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
• SMILES: C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@]12C
• InChI: InChI=1S/C26H44O5Si/c1-11-29-23(27)26(24(28)30-12-2)16-20(9)25(10)21(26)14-13-15-22(25)31-32(17(3)4,18(5)6)19(7)8/h15,17-19,21H,9,11-14,16H2,1-8,10H3/t21-,25-/m1/s1
• InChIKey: ZFZQGRGJFWDHPY-PXDATVDWSA-N
• XLogP: 6.55
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	6.55
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 (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?

The IUPAC name of diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 12966275) is diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

What is the SMILES notation for diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?

The canonical SMILES for diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@]12C.

What is the InChIKey of diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?

The InChIKey is ZFZQGRGJFWDHPY-PXDATVDWSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-11-29-23(27)26(24(28)30-12-2)16-20(9)25(10)21(26)14-13-15-22(25)31-32(17(3)4,18(5)6)19(7)8/h15,17-19,21H,9,11-14,16H2,1-8,10H3/t21-,25-/m1/s1.

What are the key properties of diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?

diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 464.72 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aS,7aR)-3a-methyl-3-methylidene-4-tri(propan-2-yl)silyloxy-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 12966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).