(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H17NO3 — CID 124910195

IUPAC(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO3/c1-16-8-9-17(2,21-16)13-12(16)14(19)18(15(13)20)10-11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/t12-,13-,16-,17+/m0/s1
InChIKeyMAMNVAAOHPHSIX-MGBSGCIJSA-N
MW283.33 g/mol
LogP1.91
Rot. Bonds2

About (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 124910195) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID124910195
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO3/c1-16-8-9-17(2,21-16)13-12(16)14(19)18(15(13)20)10-11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/t12-,13-,16-,17+/m0/s1
InChIKeyMAMNVAAOHPHSIX-MGBSGCIJSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.91
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,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
CID 159597852
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98048114
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104144
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 124910195) is (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-benzyl-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(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is MAMNVAAOHPHSIX-MGBSGCIJSA-N. The full InChI is InChI=1S/C17H17NO3/c1-16-8-9-17(2,21-16)13-12(16)14(19)18(15(13)20)10-11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/t12-,13-,16-,17+/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124910195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).