(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan

C21H23NO8 — CID 161248489

IUPAC(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan
SMILESCCOC(C)=O.O=C1C=CC(=O)C1.O=C1NC(=O)[C@H]2C3C=CC(O3)[C@@H]12.c1ccoc1
InChIInChI=1S/C8H7NO3.C5H4O2.C4H8O2.C4H4O/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-3-6-4(2)5;1-2-4-5-3-1/h1-6H,(H,9,10,11);1-2H,3H2;3H2,1-2H3;1-4H/t3?,4?,5-,6+;;;
InChIKeyVAYLRAIPYZRZCR-NUFNBWAQSA-N
MW417.41 g/mol
LogP1.15
Rot. Bonds1

About (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan

(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan (PubChem CID 161248489) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan
PubChem CID161248489
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan
SMILESCCOC(C)=O.O=C1C=CC(=O)C1.O=C1NC(=O)[C@H]2C3C=CC(O3)[C@@H]12.c1ccoc1
InChIInChI=1S/C8H7NO3.C5H4O2.C4H8O2.C4H4O/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-3-6-4(2)5;1-2-4-5-3-1/h1-6H,(H,9,10,11);1-2H,3H2;3H2,1-2H3;1-4H/t3?,4?,5-,6+;;;
InChIKeyVAYLRAIPYZRZCR-NUFNBWAQSA-N
XLogP1.15
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162011073
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
CID 160942183
(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89275286
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157402153
sodium;ethyl acetate;iodide
CID 175319293
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
butyl acetate;furan
CID 159363769
cyclobut-3-ene-1,2-dione;ethyl acetate
CID 160724894
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
CID 162192191
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan?
The IUPAC name of (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan (CID 161248489) is (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan.
What is the SMILES notation for (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan?
The canonical SMILES for (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan is CCOC(C)=O.O=C1C=CC(=O)C1.O=C1NC(=O)[C@H]2C3C=CC(O3)[C@@H]12.c1ccoc1.
What is the InChIKey of (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan?
The InChIKey is VAYLRAIPYZRZCR-NUFNBWAQSA-N. The full InChI is InChI=1S/C8H7NO3.C5H4O2.C4H8O2.C4H4O/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-4-1-2-5(7)3-4;1-3-6-4(2)5;1-2-4-5-3-1/h1-6H,(H,9,10,11);1-2H,3H2;3H2,1-2H3;1-4H/t3?,4?,5-,6+;;;.
What are the key properties of (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan?
(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan has a molecular weight of 417.41 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan is sourced from PubChem (CID 161248489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).