[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C33H39NO22 — CID 102021321

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102021321) has the molecular formula C33H39NO22 and a molecular weight of 801.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102021321
• Molecular Formula: C33H39NO22
• Molecular Weight: 801.66 g/mol
• Exact Mass: 801.20
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H39NO22/c1-14(35)45-12-23-25(47-16(3)37)27(48-17(4)38)29(50-19(6)40)31(53-23)55-26-24(13-46-15(2)36)54-32(30(51-20(7)41)28(26)49-18(5)39)56-33(42)52-22-10-8-21(9-11-22)34(43)44/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+/m1/s1
• InChIKey: XNOYBMHARIESNG-AJUMBUHLSA-N
• XLogP: 0.73
• TPSA: 290.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.66
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102021321) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2COC(C)=O)[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)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is XNOYBMHARIESNG-AJUMBUHLSA-N. The full InChI is InChI=1S/C33H39NO22/c1-14(35)45-12-23-25(47-16(3)37)27(48-17(4)38)29(50-19(6)40)31(53-23)55-26-24(13-46-15(2)36)54-32(30(51-20(7)41)28(26)49-18(5)39)56-33(42)52-22-10-8-21(9-11-22)34(43)44/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+/m1/s1.

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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 801.66 g/mol, XLogP of 0.73, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).