methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate

C20H23NO11 — CID 11328481

About methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate (PubChem CID 11328481) has the molecular formula C20H23NO11 and a molecular weight of 453.40 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
• PubChem CID: 11328481
• Molecular Formula: C20H23NO11
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.13
• IUPAC Name: methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Cc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H23NO11/c1-10(22)29-16-15(9-13-5-7-14(8-6-13)21(26)27)32-19(20(25)28-4)18(31-12(3)24)17(16)30-11(2)23/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18-,19-/m0/s1
• InChIKey: DYEWJYOPRXQKBI-OYSTVDSJSA-N
• XLogP: 0.87
• TPSA: 157.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	0.87
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate (CID 11328481) is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Cc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate?

The InChIKey is DYEWJYOPRXQKBI-OYSTVDSJSA-N. The full InChI is InChI=1S/C20H23NO11/c1-10(22)29-16-15(9-13-5-7-14(8-6-13)21(26)27)32-19(20(25)28-4)18(31-12(3)24)17(16)30-11(2)23/h5-8,15-19H,9H2,1-4H3/t15-,16-,17+,18-,19-/m0/s1.

What are the key properties of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate?

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate has a molecular weight of 453.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate is sourced from PubChem (CID 11328481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).