[(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate

C62H62N6O16 — CID 139092291

About [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate

[(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate (PubChem CID 139092291) has the molecular formula C62H62N6O16 and a molecular weight of 1147.20 g/mol. Its IUPAC name is [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate
• PubChem CID: 139092291
• Molecular Formula: C62H62N6O16
• Molecular Weight: 1147.20 g/mol
• Exact Mass: 1146.42
• IUPAC Name: [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate
• SMILES: CC(=O)O[C@@H](C(=O)O[C@H]1[C@H]2OCO[C@H]2[C@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H]1OCc1ccccc1)c1ccccc1.CC(=O)O[C@@H](C(=O)O[C@H]1[C@H]2OCO[C@H]2[C@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H]1OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/2C31H31N3O8/c2*1-20(35)41-25(23-15-9-4-10-16-23)31(36)42-30-27(38-18-22-13-7-3-8-14-22)24(33-34-32)26(28-29(30)40-19-39-28)37-17-21-11-5-2-6-12-21/h2*2-16,24-30H,17-19H2,1H3/t2*24?,25-,26-,27+,28+,29+,30-/m11/s1
• InChIKey: QUIJNUAJZKKAPW-XQSHPSQSSA-N
• XLogP: 9.61
• TPSA: 276.56 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.20
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate?

The IUPAC name of [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate (CID 139092291) is [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate.

What is the SMILES notation for [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate?

The canonical SMILES for [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@@H](C(=O)O[C@H]1[C@H]2OCO[C@H]2[C@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H]1OCc1ccccc1)c1ccccc1.CC(=O)O[C@@H](C(=O)O[C@H]1[C@H]2OCO[C@H]2[C@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H]1OCc1ccccc1)c1ccccc1.

What is the InChIKey of [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate?

The InChIKey is QUIJNUAJZKKAPW-XQSHPSQSSA-N. The full InChI is InChI=1S/2C31H31N3O8/c2*1-20(35)41-25(23-15-9-4-10-16-23)31(36)42-30-27(38-18-22-13-7-3-8-14-22)24(33-34-32)26(28-29(30)40-19-39-28)37-17-21-11-5-2-6-12-21/h2*2-16,24-30H,17-19H2,1H3/t2*24?,25-,26-,27+,28+,29+,30-/m11/s1.

What are the key properties of [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate?

[(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate has a molecular weight of 1147.20 g/mol, XLogP of 9.61, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 139092291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).