4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C28H39NO12 — CID 162803887

About 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 162803887) has the molecular formula C28H39NO12 and a molecular weight of 581.62 g/mol. Its IUPAC name is 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 162803887
• Molecular Formula: C28H39NO12
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.25
• IUPAC Name: 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(c(CCO)c2o1)OC(C)(CCC1CNC(=O)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
• InChI: InChI=1S/C28H39NO12/c1-14-7-19(32)18-9-16-10-22(41-38-13-21(34)25(37)24(36)20(33)12-31)28(2,5-3-15-8-23(35)29-11-15)40-26(16)17(4-6-30)27(18)39-14/h7,9,15,20-22,24-25,30-31,33-34,36-37H,3-6,8,10-13H2,1-2H3,(H,29,35)
• InChIKey: WOEQMRSLICJYFM-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 208.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 162803887) is 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c(CCO)c2o1)OC(C)(CCC1CNC(=O)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3.

What is the InChIKey of 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The InChIKey is WOEQMRSLICJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO12/c1-14-7-19(32)18-9-16-10-22(41-38-13-21(34)25(37)24(36)20(33)12-31)28(2,5-3-15-8-23(35)29-11-15)40-26(16)17(4-6-30)27(18)39-14/h7,9,15,20-22,24-25,30-31,33-34,36-37H,3-6,8,10-13H2,1-2H3,(H,29,35).

What are the key properties of 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 581.62 g/mol, XLogP of -1.00, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10-(2-hydroxyethyl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 162803887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).