(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid

C19H21NO13 — CID 90763826

About (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid (PubChem CID 90763826) has the molecular formula C19H21NO13 and a molecular weight of 471.37 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
• PubChem CID: 90763826
• Molecular Formula: C19H21NO13
• Molecular Weight: 471.37 g/mol
• Exact Mass: 471.10
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Oc2ccc([N+](=O)[O-])cc2CO)O[C@@H]1C(=O)O
• InChI: InChI=1S/C19H21NO13/c1-8(22)29-14-15(30-9(2)23)17(31-10(3)24)19(33-16(14)18(25)26)32-13-5-4-12(20(27)28)6-11(13)7-21/h4-6,14-17,19,21H,7H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,19?/m0/s1
• InChIKey: LKIZXDWMSJLVPL-VPQNOXPISA-N
• XLogP: 0.07
• TPSA: 198.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid (CID 90763826) is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Oc2ccc([N+](=O)[O-])cc2CO)O[C@@H]1C(=O)O.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid?

The InChIKey is LKIZXDWMSJLVPL-VPQNOXPISA-N. The full InChI is InChI=1S/C19H21NO13/c1-8(22)29-14-15(30-9(2)23)17(31-10(3)24)19(33-16(14)18(25)26)32-13-5-4-12(20(27)28)6-11(13)7-21/h4-6,14-17,19,21H,7H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,19?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid has a molecular weight of 471.37 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 90763826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).