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

C15H23NO3 — CID 71050498

IUPAC(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)(C)CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C15H23NO3/c1-13(2,3)8-16-11(17)14(4)9-6-7-10(19-9)15(14,5)12(16)18/h9-10H,6-8H2,1-5H3/t9-,10+,14+,15-
InChIKeyZPYMTIVVNKQRNZ-FHYCKABGSA-N
MW265.35 g/mol
LogP1.98
Rot. Bonds1

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

(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 71050498) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID71050498
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)(C)CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C15H23NO3/c1-13(2,3)8-16-11(17)14(4)9-6-7-10(19-9)15(14,5)12(16)18/h9-10H,6-8H2,1-5H3/t9-,10+,14+,15-
InChIKeyZPYMTIVVNKQRNZ-FHYCKABGSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 71050498) is (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC(C)(C)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)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZPYMTIVVNKQRNZ-FHYCKABGSA-N. The full InChI is InChI=1S/C15H23NO3/c1-13(2,3)8-16-11(17)14(4)9-6-7-10(19-9)15(14,5)12(16)18/h9-10H,6-8H2,1-5H3/t9-,10+,14+,15-.
What are the key properties of (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 265.35 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 71050498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).