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

C34H40N3O11+ — CID 163118198

IUPAC4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC1(CC=CC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
InChIInChI=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
InChIKeyAORKFSUYHZFEHP-UHFFFAOYSA-O
MW666.70 g/mol
LogP-0.99
Rot. Bonds10

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

4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163118198) has the molecular formula C34H40N3O11+ and a molecular weight of 666.70 g/mol. Its IUPAC name is 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
PubChem CID163118198
Molecular FormulaC34H40N3O11+
Molecular Weight666.70 g/mol
Exact Mass666.27
IUPAC Name4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC1(CC=CC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
InChIInChI=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
InChIKeyAORKFSUYHZFEHP-UHFFFAOYSA-O
XLogP-0.99
TPSA204.95 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 5-0.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The IUPAC name of 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163118198) is 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[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)OC1(CC=CC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3.
What is the InChIKey of 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The InChIKey is AORKFSUYHZFEHP-UHFFFAOYSA-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.
What are the key properties of 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[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 4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).