2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium

C21H26N3O6+ — CID 58651866

IUPAC2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
SMILESC=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21
InChIInChI=1S/C21H25N3O6/c1-4-10-14-16(19(26)23(3)18(14)25)12(29-10)6-7-13-17-15(11(5-2)30-13)20(27)24(9-8-22)21(17)28/h4-7,10-17H,1-2,8-9,22H2,3H3/p+1/b7-6-/t10-,11+,12?,13-,14-,15+,16+,17-/m1/s1
InChIKeyHREGZOOOBURYAO-FSLAZDJZSA-O
MW416.45 g/mol
LogP-1.48
Rot. Bonds6

About 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium

2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium (PubChem CID 58651866) has the molecular formula C21H26N3O6+ and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium.

Molecular Properties

Compound Name2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
PubChem CID58651866
Molecular FormulaC21H26N3O6+
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
SMILESC=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21
InChIInChI=1S/C21H25N3O6/c1-4-10-14-16(19(26)23(3)18(14)25)12(29-10)6-7-13-17-15(11(5-2)30-13)20(27)24(9-8-22)21(17)28/h4-7,10-17H,1-2,8-9,22H2,3H3/p+1/b7-6-/t10-,11+,12?,13-,14-,15+,16+,17-/m1/s1
InChIKeyHREGZOOOBURYAO-FSLAZDJZSA-O
XLogP-1.48
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The IUPAC name of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium (CID 58651866) is 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium.
What is the SMILES notation for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The canonical SMILES for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium is C=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21.
What is the InChIKey of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The InChIKey is HREGZOOOBURYAO-FSLAZDJZSA-O. The full InChI is InChI=1S/C21H25N3O6/c1-4-10-14-16(19(26)23(3)18(14)25)12(29-10)6-7-13-17-15(11(5-2)30-13)20(27)24(9-8-22)21(17)28/h4-7,10-17H,1-2,8-9,22H2,3H3/p+1/b7-6-/t10-,11+,12?,13-,14-,15+,16+,17-/m1/s1.
What are the key properties of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium has a molecular weight of 416.45 g/mol, XLogP of -1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-methyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium is sourced from PubChem (CID 58651866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).