[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate

C20H24NO12- — CID 163120021

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 163120021) has the molecular formula C20H24NO12- and a molecular weight of 470.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 163120021
• Molecular Formula: C20H24NO12-
• Molecular Weight: 470.41 g/mol
• Exact Mass: 470.13
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(N([O-])O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H24NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20,26H,9H2,1-4H3/q-1/t16-,17+,18-,19+,20-/m0/s1
• InChIKey: PQABLHWUTJNPSD-YHDCXSKOSA-N
• XLogP: 0.84
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.41
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate (CID 163120021) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

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

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is PQABLHWUTJNPSD-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H24NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20,26H,9H2,1-4H3/q-1/t16-,17+,18-,19+,20-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 470.41 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).