ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate

C23H40O5Si — CID 134949646

About ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate

ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate (PubChem CID 134949646) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate
• PubChem CID: 134949646
• Molecular Formula: C23H40O5Si
• Molecular Weight: 424.65 g/mol
• Exact Mass: 424.26
• IUPAC Name: ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate
• SMILES: CCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2[C@@H]1C(=O)OCC2(C)C
• InChI: InChI=1S/C23H40O5Si/c1-10-26-21(24)18-11-17(28-29(14(2)3,15(4)5)16(6)7)12-19-20(18)22(25)27-13-23(19,8)9/h12,14-16,18-20H,10-11,13H2,1-9H3/t18-,19-,20+/m0/s1
• InChIKey: HXKJSDHZAJSYFP-SLFFLAALSA-N
• XLogP: 5.46
• 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	424.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate?

The IUPAC name of ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate (CID 134949646) is ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate.

What is the SMILES notation for ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate?

The canonical SMILES for ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate is CCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2[C@@H]1C(=O)OCC2(C)C.

What is the InChIKey of ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate?

The InChIKey is HXKJSDHZAJSYFP-SLFFLAALSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-10-26-21(24)18-11-17(28-29(14(2)3,15(4)5)16(6)7)12-19-20(18)22(25)27-13-23(19,8)9/h12,14-16,18-20H,10-11,13H2,1-9H3/t18-,19-,20+/m0/s1.

What are the key properties of ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate?

ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate has a molecular weight of 424.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate is sourced from PubChem (CID 134949646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).