(E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine

C24H28NO6P — CID 10961493

About (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine

(E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine (PubChem CID 10961493) has the molecular formula C24H28NO6P and a molecular weight of 457.46 g/mol. Its IUPAC name is (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine.

Molecular Properties

• Compound Name: (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine
• PubChem CID: 10961493
• Molecular Formula: C24H28NO6P
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.17
• IUPAC Name: (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)/C(=N\P(=O)(c3ccccc3)c3ccccc3)[C@H]2O1
• InChI: InChI=1S/C24H28NO6P/c1-23(2)27-15-18(29-23)20-19(21-22(28-20)31-24(3,4)30-21)25-32(26,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,20-22H,15H2,1-4H3/b25-19+/t18-,20-,21-,22-/m1/s1
• InChIKey: HFJWDTPQLCUWOC-KGFPUVHTSA-N
• XLogP: 3.38
• TPSA: 75.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine?

The IUPAC name of (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine (CID 10961493) is (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine.

What is the SMILES notation for (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine?

The canonical SMILES for (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)/C(=N\P(=O)(c3ccccc3)c3ccccc3)[C@H]2O1.

What is the InChIKey of (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine?

The InChIKey is HFJWDTPQLCUWOC-KGFPUVHTSA-N. The full InChI is InChI=1S/C24H28NO6P/c1-23(2)27-15-18(29-23)20-19(21-22(28-20)31-24(3,4)30-21)25-32(26,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,20-22H,15H2,1-4H3/b25-19+/t18-,20-,21-,22-/m1/s1.

What are the key properties of (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine?

(E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine has a molecular weight of 457.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine is sourced from PubChem (CID 10961493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).