(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C17H15NO4 — CID 11266467

IUPAC(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1OC/C=C/c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H15NO4/c19-16-14-12-8-9-13(22-12)15(14)17(20)18(16)21-10-4-7-11-5-2-1-3-6-11/h1-9,12-15H,10H2/b7-4+/t12-,13+,14-,15+
InChIKeyBHVNXGPWYQNOQO-YULFRYNTSA-N
MW297.31 g/mol
LogP1.57
Rot. Bonds4

About (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11266467) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11266467
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1OC/C=C/c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H15NO4/c19-16-14-12-8-9-13(22-12)15(14)17(20)18(16)21-10-4-7-11-5-2-1-3-6-11/h1-9,12-15H,10H2/b7-4+/t12-,13+,14-,15+
InChIKeyBHVNXGPWYQNOQO-YULFRYNTSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-3-(4-bromophenyl)prop-2-enoxy]isoindole-1,3-dione
CID 23353082
1-[(E)-3-(4-chlorophenyl)prop-2-enoxy]pyrrolidine-2,5-dione
CID 154709009
(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7098066
1-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]pyrrolidine-2,5-dione
CID 154707822
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
6-methyl-4-(3-phenylprop-2-enoxy)pyran-2-one
CID 54300411
N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)benzamide
CID 2842566
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 51378008

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11266467) is (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1OC/C=C/c1ccccc1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BHVNXGPWYQNOQO-YULFRYNTSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16-14-12-8-9-13(22-12)15(14)17(20)18(16)21-10-4-7-11-5-2-1-3-6-11/h1-9,12-15H,10H2/b7-4+/t12-,13+,14-,15+.
What are the key properties of (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-[(E)-3-phenylprop-2-enoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11266467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).