(4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane

C25H32N6O2 — CID 10599597

About (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10599597) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

• Compound Name: (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane
• PubChem CID: 10599597
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane
• SMILES: CC1(C)O[C@@H]([C@@H](CCCc2ccccc2)N=[N+]=[N-])[C@H]([C@@H](CCCc2ccccc2)N=[N+]=[N-])O1
• InChI: InChI=1S/C25H32N6O2/c1-25(2)32-23(21(28-30-26)17-9-15-19-11-5-3-6-12-19)24(33-25)22(29-31-27)18-10-16-20-13-7-4-8-14-20/h3-8,11-14,21-24H,9-10,15-18H2,1-2H3/t21-,22-,23+,24+/m1/s1
• InChIKey: JGVAVERHRQNZTC-LWSSLDFYSA-N
• XLogP: 6.91
• TPSA: 115.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane?

The IUPAC name of (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane (CID 10599597) is (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane.

What is the SMILES notation for (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane?

The canonical SMILES for (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@@H]([C@@H](CCCc2ccccc2)N=[N+]=[N-])[C@H]([C@@H](CCCc2ccccc2)N=[N+]=[N-])O1.

What is the InChIKey of (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane?

The InChIKey is JGVAVERHRQNZTC-LWSSLDFYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-25(2)32-23(21(28-30-26)17-9-15-19-11-5-3-6-12-19)24(33-25)22(29-31-27)18-10-16-20-13-7-4-8-14-20/h3-8,11-14,21-24H,9-10,15-18H2,1-2H3/t21-,22-,23+,24+/m1/s1.

What are the key properties of (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane?

(4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 448.57 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4,5-bis[(1R)-1-azido-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10599597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).