(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C34H40N3O11+ — CID 163118200

About (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163118200) has the molecular formula C34H40N3O11+ and a molecular weight of 666.70 g/mol. Its IUPAC name is (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• PubChem CID: 163118200
• Molecular Formula: C34H40N3O11+
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.27
• IUPAC Name: (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@]1(CC=C[C@@H]([C@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
• InChI: InChI=1S/C34H39N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h2-4,6-8,13,18,21,25-27,30-31,38,40-41,43-44H,5,9-12,14-16H2,1H3,(H,36,42)/p+1/t18-,21-,25-,26+,27-,30-,31-,34+/m1/s1
• InChIKey: AORKFSUYHZFEHP-HDMRHGKUSA-O
• XLogP: -0.99
• TPSA: 204.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163118200) is (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@]1(CC=C[C@@H]([C@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3.

What is the InChIKey of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The InChIKey is AORKFSUYHZFEHP-HDMRHGKUSA-O. The full InChI is InChI=1S/C34H39N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h2-4,6-8,13,18,21,25-27,30-31,38,40-41,43-44H,5,9-12,14-16H2,1H3,(H,36,42)/p+1/t18-,21-,25-,26+,27-,30-,31-,34+/m1/s1.

What are the key properties of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 666.70 g/mol, XLogP of -0.99, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163118200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).