[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C30H39NO20 — CID 134938085

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134938085) has the molecular formula C30H39NO20 and a molecular weight of 733.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 134938085
• Molecular Formula: C30H39NO20
• Molecular Weight: 733.63 g/mol
• Exact Mass: 733.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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](ON3C(=O)CCC3=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/C30H39NO20/c1-12(32)41-10-19-23(43-14(3)34)25(44-15(4)35)27(46-17(6)37)29(48-19)50-24-20(11-42-13(2)33)49-30(51-31-21(39)8-9-22(31)40)28(47-18(7)38)26(24)45-16(5)36/h19-20,23-30H,8-11H2,1-7H3/t19-,20-,23-,24-,25+,26+,27-,28-,29+,30+/m1/s1
• InChIKey: QVMHQLPZRVVMIE-KTUIDEQASA-N
• XLogP: -1.31
• TPSA: 258.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.63
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 134938085) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,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](ON3C(=O)CCC3=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,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is QVMHQLPZRVVMIE-KTUIDEQASA-N. The full InChI is InChI=1S/C30H39NO20/c1-12(32)41-10-19-23(43-14(3)34)25(44-15(4)35)27(46-17(6)37)29(48-19)50-24-20(11-42-13(2)33)49-30(51-31-21(39)8-9-22(31)40)28(47-18(7)38)26(24)45-16(5)36/h19-20,23-30H,8-11H2,1-7H3/t19-,20-,23-,24-,25+,26+,27-,28-,29+,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 733.63 g/mol, XLogP of -1.31, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134938085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).