[(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C28H33Cl3N4O6 — CID 131739557

About [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 131739557) has the molecular formula C28H33Cl3N4O6 and a molecular weight of 627.95 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 131739557
• Molecular Formula: C28H33Cl3N4O6
• Molecular Weight: 627.95 g/mol
• Exact Mass: 626.15
• IUPAC Name: [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OCCCc2ccccc2)[C@H](OCCCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C28H33Cl3N4O6/c1-19(36)39-18-22-24(37-16-8-14-20-10-4-2-5-11-20)25(38-17-9-15-21-12-6-3-7-13-21)23(34-35-33)26(40-22)41-27(32)28(29,30)31/h2-7,10-13,22-26,32H,8-9,14-18H2,1H3/b32-27+/t22-,23-,24-,25-,26?/m1/s1
• InChIKey: KVMCMGVZSIFTSK-LIDGNLCUSA-N
• XLogP: 6.35
• TPSA: 135.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.95
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 131739557) is [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OCCCc2ccccc2)[C@H](OCCCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is KVMCMGVZSIFTSK-LIDGNLCUSA-N. The full InChI is InChI=1S/C28H33Cl3N4O6/c1-19(36)39-18-22-24(37-16-8-14-20-10-4-2-5-11-20)25(38-17-9-15-21-12-6-3-7-13-21)23(34-35-33)26(40-22)41-27(32)28(29,30)31/h2-7,10-13,22-26,32H,8-9,14-18H2,1H3/b32-27+/t22-,23-,24-,25-,26?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 627.95 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-azido-3,4-bis(3-phenylpropoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 131739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).