(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C13H17NO4 — CID 134157694

IUPAC(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C13H17NO4/c1-7(15)6-14-10(16)12(2)8-4-5-9(18-8)13(12,3)11(14)17/h8-9H,4-6H2,1-3H3/t8-,9+,12+,13-
InChIKeyGIQHOYHNWFGMLL-JDNZLRHBSA-N
MW251.28 g/mol
LogP0.52
Rot. Bonds2

About (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134157694) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134157694
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C13H17NO4/c1-7(15)6-14-10(16)12(2)8-4-5-9(18-8)13(12,3)11(14)17/h8-9H,4-6H2,1-3H3/t8-,9+,12+,13-
InChIKeyGIQHOYHNWFGMLL-JDNZLRHBSA-N
XLogP0.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 134157694) is (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC(=O)CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O.
What is the InChIKey of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GIQHOYHNWFGMLL-JDNZLRHBSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(15)6-14-10(16)12(2)8-4-5-9(18-8)13(12,3)11(14)17/h8-9H,4-6H2,1-3H3/t8-,9+,12+,13-.
What are the key properties of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 251.28 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-(2-oxopropyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134157694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).