[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate

C23H25NO15 — CID 101152663

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 101152663) has the molecular formula C23H25NO15 and a molecular weight of 555.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 101152663
• Molecular Formula: C23H25NO15
• Molecular Weight: 555.45 g/mol
• Exact Mass: 555.12
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C(=O)C=CO[C@@H]2c2ccc([N+](=O)[O-])o2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H25NO15/c1-10(25)33-9-16-20(34-11(2)26)21(35-12(3)27)22(36-13(4)28)23(38-16)39-18-14(29)7-8-32-19(18)15-5-6-17(37-15)24(30)31/h5-8,16,18-23H,9H2,1-4H3/t16-,18-,19-,20-,21+,22-,23+/m1/s1
• InChIKey: YZGNVTBWLJQUAZ-PQGMIVFZSA-N
• XLogP: 0.81
• TPSA: 206.24 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	0.81
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate (CID 101152663) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C(=O)C=CO[C@@H]2c2ccc([N+](=O)[O-])o2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is YZGNVTBWLJQUAZ-PQGMIVFZSA-N. The full InChI is InChI=1S/C23H25NO15/c1-10(25)33-9-16-20(34-11(2)26)21(35-12(3)27)22(36-13(4)28)23(38-16)39-18-14(29)7-8-32-19(18)15-5-6-17(37-15)24(30)31/h5-8,16,18-23H,9H2,1-4H3/t16-,18-,19-,20-,21+,22-,23+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 555.45 g/mol, XLogP of 0.81, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S)-2-(5-nitrofuran-2-yl)-4-oxo-2,3-dihydropyran-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101152663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).