[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate

C21H24NO15P — CID 73055868

About [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate (PubChem CID 73055868) has the molecular formula C21H24NO15P and a molecular weight of 561.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate
• PubChem CID: 73055868
• Molecular Formula: C21H24NO15P
• Molecular Weight: 561.39 g/mol
• Exact Mass: 561.09
• IUPAC Name: [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate
• SMILES: CC(=O)OC1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H24NO15P/c1-10(23)32-18-17(36-21(35-13(4)26)20(34-12(3)25)19(18)33-11(2)24)9-31-38(29)30-8-14-7-15(22(27)28)5-6-16(14)37-38/h5-7,17-21H,8-9H2,1-4H3/t17-,18-,19+,20-,21?,38?/m1/s1
• InChIKey: CRLCMGVDUZFVII-OWCXHDCHSA-N
• XLogP: 1.71
• TPSA: 202.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate (CID 73055868) is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate is CC(=O)OC1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate?

The InChIKey is CRLCMGVDUZFVII-OWCXHDCHSA-N. The full InChI is InChI=1S/C21H24NO15P/c1-10(23)32-18-17(36-21(35-13(4)26)20(34-12(3)25)19(18)33-11(2)24)9-31-38(29)30-8-14-7-15(22(27)28)5-6-16(14)37-38/h5-7,17-21H,8-9H2,1-4H3/t17-,18-,19+,20-,21?,38?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate?

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate has a molecular weight of 561.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 73055868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).