[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate

C21H23NO14 — CID 166546045

About [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate (PubChem CID 166546045) has the molecular formula C21H23NO14 and a molecular weight of 513.41 g/mol. Its IUPAC name is [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
• PubChem CID: 166546045
• Molecular Formula: C21H23NO14
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.11
• IUPAC Name: [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H23NO14/c1-10(23)30-9-16-17(31-11(2)24)18(32-12(3)25)19(33-13(4)26)20(35-16)36-21(27)34-15-7-5-14(6-8-15)22(28)29/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19?,20+/m1/s1
• InChIKey: VDNXOZJJIOFMSJ-WUQXUQHVSA-N
• XLogP: 1.19
• TPSA: 193.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate (CID 166546045) is [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate.

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

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

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

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

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

[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate has a molecular weight of 513.41 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 166546045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).