(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C13H15NO3 — CID 102171451

IUPAC(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC=CCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C13H15NO3/c1-3-4-6-13-7-5-8(17-13)9-10(13)12(16)14(2)11(9)15/h3,5,7-10H,1,4,6H2,2H3/t8-,9+,10-,13+/m1/s1
InChIKeyUYOWWRODLAQROI-COMAGPEQSA-N
MW233.27 g/mol
LogP0.89
Rot. Bonds3

About (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 102171451) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID102171451
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC=CCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C13H15NO3/c1-3-4-6-13-7-5-8(17-13)9-10(13)12(16)14(2)11(9)15/h3,5,7-10H,1,4,6H2,2H3/t8-,9+,10-,13+/m1/s1
InChIKeyUYOWWRODLAQROI-COMAGPEQSA-N
XLogP0.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 45141270
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 71274256
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 158096483
4-methyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917903
7-[[2-hydroxy-3-[[2-hydroxy-3-[[2-(4-hydroxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]propoxy]methoxy]propoxy]methyl]-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176820383
2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate
CID 163556292
[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
CID 89432074
2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5107118
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid
CID 102397652
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid
CID 24863836

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 102171451) is (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C=CCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UYOWWRODLAQROI-COMAGPEQSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-6-13-7-5-8(17-13)9-10(13)12(16)14(2)11(9)15/h3,5,7-10H,1,4,6H2,2H3/t8-,9+,10-,13+/m1/s1.
What are the key properties of (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 102171451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).