[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

C40H41NO19 — CID 71307224

About [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 71307224) has the molecular formula C40H41NO19 and a molecular weight of 839.76 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 71307224
• Molecular Formula: C40H41NO19
• Molecular Weight: 839.76 g/mol
• Exact Mass: 839.23
• IUPAC Name: [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](CO)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H41NO19/c1-21(43)51-20-30-32(52-22(2)44)33(53-23(3)45)35(54-24(4)46)40(57-30)60-34-31(58-37(47)25-11-7-5-8-12-25)29(19-42)56-39(55-28-17-15-27(16-18-28)41(49)50)36(34)59-38(48)26-13-9-6-10-14-26/h5-18,29-36,39-40,42H,19-20H2,1-4H3/t29-,30-,31-,32-,33+,34+,35+,36+,39-,40-/m1/s1
• InChIKey: OEJXXHZJFGMEDX-QJYYACBASA-N
• XLogP: 2.61
• TPSA: 258.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.76
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 71307224) is [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](CO)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The InChIKey is OEJXXHZJFGMEDX-QJYYACBASA-N. The full InChI is InChI=1S/C40H41NO19/c1-21(43)51-20-30-32(52-22(2)44)33(53-23(3)45)35(54-24(4)46)40(57-30)60-34-31(58-37(47)25-11-7-5-8-12-25)29(19-42)56-39(55-28-17-15-27(16-18-28)41(49)50)36(34)59-38(48)26-13-9-6-10-14-26/h5-18,29-36,39-40,42H,19-20H2,1-4H3/t29-,30-,31-,32-,33+,34+,35+,36+,39-,40-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 839.76 g/mol, XLogP of 2.61, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 71307224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).