(2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate

C24H33NO13S — CID 10674666

About (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate (PubChem CID 10674666) has the molecular formula C24H33NO13S and a molecular weight of 575.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
• PubChem CID: 10674666
• Molecular Formula: C24H33NO13S
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.17
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SCCCCCC(=O)ON2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H33NO13S/c1-13(26)33-12-17-21(34-14(2)27)22(35-15(3)28)23(36-16(4)29)24(37-17)39-11-7-5-6-8-20(32)38-25-18(30)9-10-19(25)31/h17,21-24H,5-12H2,1-4H3/t17-,21-,22+,23-,24+/m1/s1
• InChIKey: ZSFPORWHFRLLNK-JCTDHXFVSA-N
• XLogP: 0.97
• TPSA: 178.11 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate (CID 10674666) is (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate is CC(=O)OC[C@H]1O[C@@H](SCCCCCC(=O)ON2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The InChIKey is ZSFPORWHFRLLNK-JCTDHXFVSA-N. The full InChI is InChI=1S/C24H33NO13S/c1-13(26)33-12-17-21(34-14(2)27)22(35-15(3)28)23(36-16(4)29)24(37-17)39-11-7-5-6-8-20(32)38-25-18(30)9-10-19(25)31/h17,21-24H,5-12H2,1-4H3/t17-,21-,22+,23-,24+/m1/s1.

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

(2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate has a molecular weight of 575.59 g/mol, XLogP of 0.97, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 10674666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).