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

C26H31NO16 — CID 71307117

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 71307117) has the molecular formula C26H31NO16 and a molecular weight of 613.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
• PubChem CID: 71307117
• Molecular Formula: C26H31NO16
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.16
• IUPAC Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2CO[C@@H](Oc3ccccc3[N+](=O)[O-])[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O
• InChI: InChI=1S/C26H31NO16/c1-12(28)37-19-10-35-26(23(40-15(4)31)21(19)38-13(2)29)43-20-11-36-25(24(41-16(5)32)22(20)39-14(3)30)42-18-9-7-6-8-17(18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
• InChIKey: NEQWPHZHKFBKPE-FVWBIGPJSA-N
• XLogP: 0.73
• TPSA: 211.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate (CID 71307117) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate.

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

The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2CO[C@@H](Oc3ccccc3[N+](=O)[O-])[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O.

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

The InChIKey is NEQWPHZHKFBKPE-FVWBIGPJSA-N. The full InChI is InChI=1S/C26H31NO16/c1-12(28)37-19-10-35-26(23(40-15(4)31)21(19)38-13(2)29)43-20-11-36-25(24(41-16(5)32)22(20)39-14(3)30)42-18-9-7-6-8-17(18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1.

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 613.53 g/mol, XLogP of 0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 71307117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).