3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

C26H47NO5Si — CID 123955181

About 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 123955181) has the molecular formula C26H47NO5Si and a molecular weight of 481.75 g/mol. Its IUPAC name is 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 123955181
• Molecular Formula: C26H47NO5Si
• Molecular Weight: 481.75 g/mol
• Exact Mass: 481.32
• IUPAC Name: 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: [C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C26H47NO5Si/c1-19(27-8)16-20-13-14-22-26(32-20,18-30-33(9,10)25(5,6)7)17-21(31-22)12-11-15-29-23(28)24(2,3)4/h19-22H,11-18H2,1-7,9-10H3/t19-,20-,21?,22+,26-/m1/s1
• InChIKey: RQJQFDHHKQPYKS-FQPQAIARSA-N
• XLogP: 6.15
• TPSA: 58.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (CID 123955181) is 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is [C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is RQJQFDHHKQPYKS-FQPQAIARSA-N. The full InChI is InChI=1S/C26H47NO5Si/c1-19(27-8)16-20-13-14-22-26(32-20,18-30-33(9,10)25(5,6)7)17-21(31-22)12-11-15-29-23(28)24(2,3)4/h19-22H,11-18H2,1-7,9-10H3/t19-,20-,21?,22+,26-/m1/s1.

What are the key properties of 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?

3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 481.75 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123955181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).