(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C18H21NO3 — CID 98421910

IUPAC(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC[C@@H](c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C18H21NO3/c1-3-12(11-6-4-10(2)5-7-11)19-17(20)15-13-8-9-14(22-13)16(15)18(19)21/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyOGPMHIVGCUKUGV-CQJMVSDSSA-N
MW299.37 g/mol
LogP2.61
Rot. Bonds3

About (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98421910) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98421910
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC[C@@H](c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C18H21NO3/c1-3-12(11-6-4-10(2)5-7-11)19-17(20)15-13-8-9-14(22-13)16(15)18(19)21/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyOGPMHIVGCUKUGV-CQJMVSDSSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98421910) is (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC[C@@H](c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OGPMHIVGCUKUGV-CQJMVSDSSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-12(11-6-4-10(2)5-7-11)19-17(20)15-13-8-9-14(22-13)16(15)18(19)21/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98421910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).