1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine

C26H44N2O5Si — CID 54051484

About 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine

1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine (PubChem CID 54051484) has the molecular formula C26H44N2O5Si and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine.

Molecular Properties

• Compound Name: 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine
• PubChem CID: 54051484
• Molecular Formula: C26H44N2O5Si
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.30
• IUPAC Name: 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine
• SMILES: [H]/N=C(\CCCC)Cc1nc(OC)ccc1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C26H44N2O5Si/c1-10-11-12-17(27)15-19-18(13-14-21(28-19)29-7)22-24-23(32-26(5,6)33-24)20(31-22)16-30-34(8,9)25(2,3)4/h13-14,20,22-24,27H,10-12,15-16H2,1-9H3/b27-17+/t20-,22+,23-,24+/m1/s1
• InChIKey: LTEBOQFZFCRDKU-SWSBQFGCSA-N
• XLogP: 5.82
• TPSA: 82.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine?

The IUPAC name of 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine (CID 54051484) is 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine.

What is the SMILES notation for 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine?

The canonical SMILES for 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine is [H]/N=C(\CCCC)Cc1nc(OC)ccc1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine?

The InChIKey is LTEBOQFZFCRDKU-SWSBQFGCSA-N. The full InChI is InChI=1S/C26H44N2O5Si/c1-10-11-12-17(27)15-19-18(13-14-21(28-19)29-7)22-24-23(32-26(5,6)33-24)20(31-22)16-30-34(8,9)25(2,3)4/h13-14,20,22-24,27H,10-12,15-16H2,1-9H3/b27-17+/t20-,22+,23-,24+/m1/s1.

What are the key properties of 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine?

1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine has a molecular weight of 492.73 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-2-pyridinyl]hexan-2-imine is sourced from PubChem (CID 54051484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).