ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C27H36O7Si — CID 102120982

About ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 102120982) has the molecular formula C27H36O7Si and a molecular weight of 500.66 g/mol. Its IUPAC name is ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
• PubChem CID: 102120982
• Molecular Formula: C27H36O7Si
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.22
• IUPAC Name: ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
• SMILES: CCOC(=O)C1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C27H36O7Si/c1-7-30-24(28)27(29)23-22(33-26(5,6)34-23)21(32-27)18-31-35(25(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-23,29H,7,18H2,1-6H3/t21-,22-,23-,27?/m1/s1
• InChIKey: AXYSRRQEZFIJHM-IANNTBFTSA-N
• XLogP: 2.73
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?

The IUPAC name of ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 102120982) is ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

What is the SMILES notation for ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?

The canonical SMILES for ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is CCOC(=O)C1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?

The InChIKey is AXYSRRQEZFIJHM-IANNTBFTSA-N. The full InChI is InChI=1S/C27H36O7Si/c1-7-30-24(28)27(29)23-22(33-26(5,6)34-23)21(32-27)18-31-35(25(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-23,29H,7,18H2,1-6H3/t21-,22-,23-,27?/m1/s1.

What are the key properties of ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?

ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 102120982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).