[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C26H36N2O14 — CID 164941067

About [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 164941067) has the molecular formula C26H36N2O14 and a molecular weight of 600.57 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 164941067
• Molecular Formula: C26H36N2O14
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.22
• IUPAC Name: [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCOCCOCCOc2ccc([N+](=O)[O-])cc2)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H36N2O14/c1-16(29)27-23-25(41-19(4)32)24(40-18(3)31)22(15-39-17(2)30)42-26(23)38-14-12-36-10-9-35-11-13-37-21-7-5-20(6-8-21)28(33)34/h5-8,22-26H,9-15H2,1-4H3,(H,27,29)/t22?,23?,24-,25+,26+/m0/s1
• InChIKey: GKKWKCWIQKURRP-QFIOHLPESA-N
• XLogP: 0.68
• TPSA: 197.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 164941067) is [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCOCCOCCOc2ccc([N+](=O)[O-])cc2)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is GKKWKCWIQKURRP-QFIOHLPESA-N. The full InChI is InChI=1S/C26H36N2O14/c1-16(29)27-23-25(41-19(4)32)24(40-18(3)31)22(15-39-17(2)30)42-26(23)38-14-12-36-10-9-35-11-13-37-21-7-5-20(6-8-21)28(33)34/h5-8,22-26H,9-15H2,1-4H3,(H,27,29)/t22?,23?,24-,25+,26+/m0/s1.

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

[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 600.57 g/mol, XLogP of 0.68, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164941067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).