(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione

C19H21NO6 — CID 5359095

IUPAC(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione
SMILESCOC1C(/C=C2/CC(=O)N(c3ccccc3)C2=O)OC2OC(C)(C)OC21
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15(23-3)13(24-18(16)26-19)9-11-10-14(21)20(17(11)22)12-7-5-4-6-8-12/h4-9,13,15-16,18H,10H2,1-3H3/b11-9-
InChIKeyNEKBFWOGTHDBLK-LUAWRHEFSA-N
MW359.38 g/mol
LogP1.77
Rot. Bonds3

About (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione

(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione (PubChem CID 5359095) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione
PubChem CID5359095
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione
SMILESCOC1C(/C=C2/CC(=O)N(c3ccccc3)C2=O)OC2OC(C)(C)OC21
InChIInChI=1S/C19H21NO6/c1-19(2)25-16-15(23-3)13(24-18(16)26-19)9-11-10-14(21)20(17(11)22)12-7-5-4-6-8-12/h4-9,13,15-16,18H,10H2,1-3H3/b11-9-
InChIKeyNEKBFWOGTHDBLK-LUAWRHEFSA-N
XLogP1.77
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
CID 93476671
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11265073
1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one
CID 129440729
(3aR,5S,6R,6aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11224080
[(E,3E)-3-(2,5-dioxo-1-phenylpyrrolidin-3-ylidene)prop-1-enyl]-dimethylazanium
CID 2166888
5-[(E)-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethenyl]-1,3-thiazol-2-amine
CID 5384459
(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14754694
(3aR,5R,6S,6aR)-5-[(Z)-2-bromo-2-nitroethenyl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134921051
7-methoxy-2-phenyl-4H-isoquinoline-1,3-dione
CID 736902

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione (CID 5359095) is (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione is COC1C(/C=C2/CC(=O)N(c3ccccc3)C2=O)OC2OC(C)(C)OC21.
What is the InChIKey of (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is NEKBFWOGTHDBLK-LUAWRHEFSA-N. The full InChI is InChI=1S/C19H21NO6/c1-19(2)25-16-15(23-3)13(24-18(16)26-19)9-11-10-14(21)20(17(11)22)12-7-5-4-6-8-12/h4-9,13,15-16,18H,10H2,1-3H3/b11-9-.
What are the key properties of (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione?
(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 359.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 5359095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).