(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C15H19NO3 — CID 98104691

IUPAC(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12
InChIInChI=1S/C15H19NO3/c1-14-7-8-15(2,19-14)11-10(14)12(17)16(13(11)18)9-5-3-4-6-9/h7-11H,3-6H2,1-2H3/t10-,11-,14-,15-/m1/s1
InChIKeyDMDLFFPQAAJHOX-YIKOMLBNSA-N
MW261.32 g/mol
LogP1.65
Rot. Bonds1

About (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98104691) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98104691
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12
InChIInChI=1S/C15H19NO3/c1-14-7-8-15(2,19-14)11-10(14)12(17)16(13(11)18)9-5-3-4-6-9/h7-11H,3-6H2,1-2H3/t10-,11-,14-,15-/m1/s1
InChIKeyDMDLFFPQAAJHOX-YIKOMLBNSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.65
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

(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
(3aS,4S,7S,7aS)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070659
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(1S,2S,6S,7S)-4-cyclohexylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98091648
(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
CID 159597852
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(5S)-3-cyclopentyl-5-methylimidazolidine-2,4-dione
CID 131182792
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98104691) is (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DMDLFFPQAAJHOX-YIKOMLBNSA-N. The full InChI is InChI=1S/C15H19NO3/c1-14-7-8-15(2,19-14)11-10(14)12(17)16(13(11)18)9-5-3-4-6-9/h7-11H,3-6H2,1-2H3/t10-,11-,14-,15-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 261.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98104691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).