(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane

C28H38N6O8 — CID 160682098

About (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane

(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane (PubChem CID 160682098) has the molecular formula C28H38N6O8 and a molecular weight of 586.65 g/mol. Its IUPAC name is (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane.

Molecular Properties

• Compound Name: (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane
• PubChem CID: 160682098
• Molecular Formula: C28H38N6O8
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.28
• IUPAC Name: (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane
• SMILES: C.C.[N-]=[N+]=N[C@@H]1C2OC[C@@H](O2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.[N-]=[N+]=N[C@H]1C2OC[C@@H](O2)[C@@H](O)C1O
• InChI: InChI=1S/C20H21N3O4.C6H9N3O4.2CH4/c21-23-22-17-19(25-12-15-9-5-2-6-10-15)18(16-13-26-20(17)27-16)24-11-14-7-3-1-4-8-14;7-9-8-3-5(11)4(10)2-1-12-6(3)13-2;;/h1-10,16-20H,11-13H2;2-6,10-11H,1H2;2*1H4/t16-,17+,18-,19?,20?;2-,3-,4-,5?,6?;;/m11../s1
• InChIKey: ROGXZSULMMYZAZ-WHDKYPHVSA-N
• XLogP: 4.01
• TPSA: 193.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane?

The IUPAC name of (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane (CID 160682098) is (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane.

What is the SMILES notation for (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane?

The canonical SMILES for (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane is C.C.[N-]=[N+]=N[C@@H]1C2OC[C@@H](O2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.[N-]=[N+]=N[C@H]1C2OC[C@@H](O2)[C@@H](O)C1O.

What is the InChIKey of (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane?

The InChIKey is ROGXZSULMMYZAZ-WHDKYPHVSA-N. The full InChI is InChI=1S/C20H21N3O4.C6H9N3O4.2CH4/c21-23-22-17-19(25-12-15-9-5-2-6-10-15)18(16-13-26-20(17)27-16)24-11-14-7-3-1-4-8-14;7-9-8-3-5(11)4(10)2-1-12-6(3)13-2;;/h1-10,16-20H,11-13H2;2-6,10-11H,1H2;2*1H4/t16-,17+,18-,19?,20?;2-,3-,4-,5?,6?;;/m11../s1.

What are the key properties of (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane?

(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane has a molecular weight of 586.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane is sourced from PubChem (CID 160682098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).