methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate

C24H38O4Si — CID 10693355

About methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate

methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate (PubChem CID 10693355) has the molecular formula C24H38O4Si and a molecular weight of 418.65 g/mol. Its IUPAC name is methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate
• PubChem CID: 10693355
• Molecular Formula: C24H38O4Si
• Molecular Weight: 418.65 g/mol
• Exact Mass: 418.25
• IUPAC Name: methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate
• SMILES: COC(=O)C1CC[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)[C@@H](COCc3ccccc3)[C@@H]12
• InChI: InChI=1S/C24H38O4Si/c1-23(2,3)29(24(4,5)6)20(16-27-15-17-11-9-8-10-12-17)21-18(22(25)26-7)13-14-19(21)28-29/h8-12,18-21H,13-16H2,1-7H3/t18?,19-,20+,21+/m1/s1
• InChIKey: DVYQDAGLJBQEQB-IWORHSITSA-N
• XLogP: 5.72
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate?

The IUPAC name of methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate (CID 10693355) is methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate.

What is the SMILES notation for methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate?

The canonical SMILES for methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate is COC(=O)C1CC[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)[C@@H](COCc3ccccc3)[C@@H]12.

What is the InChIKey of methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate?

The InChIKey is DVYQDAGLJBQEQB-IWORHSITSA-N. The full InChI is InChI=1S/C24H38O4Si/c1-23(2,3)29(24(4,5)6)20(16-27-15-17-11-9-8-10-12-17)21-18(22(25)26-7)13-14-19(21)28-29/h8-12,18-21H,13-16H2,1-7H3/t18?,19-,20+,21+/m1/s1.

What are the key properties of methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate?

methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate has a molecular weight of 418.65 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,3aS,6aR)-2,2-ditert-butyl-3-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole-4-carboxylate is sourced from PubChem (CID 10693355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).