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

C24H40O5Si — CID 12966279

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

diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate (PubChem CID 12966279) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate
• PubChem CID: 12966279
• Molecular Formula: C24H40O5Si
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.26
• IUPAC Name: diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate
• SMILES: C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CC=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]12
• InChI: InChI=1S/C24H40O5Si/c1-10-27-22(25)24(23(26)28-11-2)14-18(9)21-19(24)12-13-20(21)29-30(15(3)4,16(5)6)17(7)8/h13,15-17,19,21H,9-12,14H2,1-8H3/t19-,21-/m1/s1
• InChIKey: ZQXYOZXWGASAQP-TZIWHRDSSA-N
• XLogP: 5.77
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	5.77
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,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate?

The IUPAC name of diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate (CID 12966279) is diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate.

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

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

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

The InChIKey is ZQXYOZXWGASAQP-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-10-27-22(25)24(23(26)28-11-2)14-18(9)21-19(24)12-13-20(21)29-30(15(3)4,16(5)6)17(7)8/h13,15-17,19,21H,9-12,14H2,1-8H3/t19-,21-/m1/s1.

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

diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aS,6aR)-3-methylidene-4-tri(propan-2-yl)silyloxy-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 12966279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).