[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate

C20H23NO11 — CID 134392338

About [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate (PubChem CID 134392338) has the molecular formula C20H23NO11 and a molecular weight of 453.40 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 134392338
• Molecular Formula: C20H23NO11
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.13
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Oc2ccc(C=O)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C20H23NO11/c1-10-17(9-28-11(2)23)32-20(19(30-13(4)25)18(10)29-12(3)24)31-16-6-5-14(8-22)7-15(16)21(26)27/h5-8,10,17-20H,9H2,1-4H3/t10-,17-,18+,19+,20+/m1/s1
• InChIKey: MYUDJSVUGLLWDD-YZIYKVBESA-N
• XLogP: 1.57
• TPSA: 157.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate (CID 134392338) is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(C=O)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate?

The InChIKey is MYUDJSVUGLLWDD-YZIYKVBESA-N. The full InChI is InChI=1S/C20H23NO11/c1-10-17(9-28-11(2)23)32-20(19(30-13(4)25)18(10)29-12(3)24)31-16-6-5-14(8-22)7-15(16)21(26)27/h5-8,10,17-20H,9H2,1-4H3/t10-,17-,18+,19+,20+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate has a molecular weight of 453.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134392338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).