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

C26H35IO17 — CID 11136400

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

[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11136400) has the molecular formula C26H35IO17 and a molecular weight of 746.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 11136400
• Molecular Formula: C26H35IO17
• Molecular Weight: 746.45 g/mol
• Exact Mass: 746.09
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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](I)[C@@H](OC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H35IO17/c1-10(28)35-8-17-20(22(38-13(4)31)19(27)25(42-17)41-16(7)34)44-26-24(40-15(6)33)23(39-14(5)32)21(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22-,23+,24-,25+,26+/m1/s1
• InChIKey: OFSLTBJMMQUWQJ-SURUERECSA-N
• XLogP: 0.04
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.45
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11136400) is [(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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,5S,6R)-4,6-diacetyloxy-5-iodo-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,5S,6R)-4,6-diacetyloxy-5-iodo-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](I)[C@@H](OC(C)=O)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,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is OFSLTBJMMQUWQJ-SURUERECSA-N. The full InChI is InChI=1S/C26H35IO17/c1-10(28)35-8-17-20(22(38-13(4)31)19(27)25(42-17)41-16(7)34)44-26-24(40-15(6)33)23(39-14(5)32)21(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22-,23+,24-,25+,26+/m1/s1.

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

[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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 746.45 g/mol, XLogP of 0.04, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-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 11136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).