[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate

C21H23NO13 — CID 122219989

About [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate (PubChem CID 122219989) has the molecular formula C21H23NO13 and a molecular weight of 497.41 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
• PubChem CID: 122219989
• Molecular Formula: C21H23NO13
• Molecular Weight: 497.41 g/mol
• Exact Mass: 497.12
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H23NO13/c1-10(23)30-9-16-17(31-11(2)24)18(32-12(3)25)19(33-13(4)26)21(34-16)35-20(27)14-5-7-15(8-6-14)22(28)29/h5-8,16-19,21H,9H2,1-4H3/t16-,17+,18+,19-,21+/m1/s1
• InChIKey: DPIYRFUWYARZTD-CWVBCOCOSA-N
• XLogP: 0.83
• TPSA: 183.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate (CID 122219989) is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate is CC(=O)OC[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate?

The InChIKey is DPIYRFUWYARZTD-CWVBCOCOSA-N. The full InChI is InChI=1S/C21H23NO13/c1-10(23)30-9-16-17(31-11(2)24)18(32-12(3)25)19(33-13(4)26)21(34-16)35-20(27)14-5-7-15(8-6-14)22(28)29/h5-8,16-19,21H,9H2,1-4H3/t16-,17+,18+,19-,21+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate?

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate has a molecular weight of 497.41 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 122219989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).