[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

C31H35NO16 — CID 71751089

About [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 71751089) has the molecular formula C31H35NO16 and a molecular weight of 677.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 71751089
• Molecular Formula: C31H35NO16
• Molecular Weight: 677.61 g/mol
• Exact Mass: 677.20
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](O[C@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H35NO16/c1-15-25(43-16(2)33)27(44-17(3)34)28(45-18(4)35)31(42-15)48-26-24(37)23(36)22(14-41-29(38)19-8-6-5-7-9-19)47-30(26)46-21-12-10-20(11-13-21)32(39)40/h5-13,15,22-28,30-31,36-37H,14H2,1-4H3/t15-,22+,23-,24-,25+,26+,27+,28-,30-,31-/m0/s1
• InChIKey: XCTRVDVYYTYELV-HQVAYZEDSA-N
• XLogP: 1.20
• TPSA: 225.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 71751089) is [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](O[C@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is XCTRVDVYYTYELV-HQVAYZEDSA-N. The full InChI is InChI=1S/C31H35NO16/c1-15-25(43-16(2)33)27(44-17(3)34)28(45-18(4)35)31(42-15)48-26-24(37)23(36)22(14-41-29(38)19-8-6-5-7-9-19)47-30(26)46-21-12-10-20(11-13-21)32(39)40/h5-13,15,22-28,30-31,36-37H,14H2,1-4H3/t15-,22+,23-,24-,25+,26+,27+,28-,30-,31-/m0/s1.

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

[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 677.61 g/mol, XLogP of 1.20, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71751089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).