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

C21H23NO14 — CID 71262566

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

3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 71262566) has the molecular formula C21H23NO14 and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
• PubChem CID: 71262566
• Molecular Formula: C21H23NO14
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)O)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H23NO14/c1-9(23)31-8-16-17(32-10(2)24)18(33-11(3)25)19(34-12(4)26)21(36-16)35-15-6-5-13(20(27)28)7-14(15)22(29)30/h5-7,16-19,21H,8H2,1-4H3,(H,27,28)/t16-,17-,18+,19-,21-/m1/s1
• InChIKey: DFONMKHKYRYRET-GQUPQBGVSA-N
• XLogP: 0.75
• TPSA: 204.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
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 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid?

The IUPAC name of 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid (CID 71262566) is 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid.

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

The canonical SMILES for 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)O)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is DFONMKHKYRYRET-GQUPQBGVSA-N. The full InChI is InChI=1S/C21H23NO14/c1-9(23)31-8-16-17(32-10(2)24)18(33-11(3)25)19(34-12(4)26)21(36-16)35-15-6-5-13(20(27)28)7-14(15)22(29)30/h5-7,16-19,21H,8H2,1-4H3,(H,27,28)/t16-,17-,18+,19-,21-/m1/s1.

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

3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 513.41 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 71262566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).