(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C11H13NO3 — CID 99804025

IUPAC(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1
InChIInChI=1S/C11H13NO3/c1-10-4-5-11(2,15-10)7-6(10)8(13)12(3)9(7)14/h4-7H,1-3H3/t6-,7-,10+,11+/m0/s1
InChIKeyDMGUUECXWWJUTO-JRPBRRGXSA-N
MW207.23 g/mol
LogP0.33
Rot. Bonds

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

(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 99804025) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID99804025
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1
InChIInChI=1S/C11H13NO3/c1-10-4-5-11(2,15-10)7-6(10)8(13)12(3)9(7)14/h4-7H,1-3H3/t6-,7-,10+,11+/m0/s1
InChIKeyDMGUUECXWWJUTO-JRPBRRGXSA-N
XLogP0.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.33
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'}

Analyze (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
CID 159597852
(3aS,4S,7S,7aS)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070659
4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2863775
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104691
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
2-(6-bromohexyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 134247515
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
1,8,11-trimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 101132123
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 99804025) is (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1.
What is the InChIKey of (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DMGUUECXWWJUTO-JRPBRRGXSA-N. The full InChI is InChI=1S/C11H13NO3/c1-10-4-5-11(2,15-10)7-6(10)8(13)12(3)9(7)14/h4-7H,1-3H3/t6-,7-,10+,11+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99804025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).