(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione

C16H17NO3 — CID 10564037

IUPAC(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC[C@@]12C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@]1(C)O2
InChIInChI=1S/C16H17NO3/c1-15-8-11-12(9-16(15,2)20-15)14(19)17(13(11)18)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15-,16+
InChIKeyXEZIGXNFMVXSBN-HMEQZMJYSA-N
MW271.32 g/mol
LogP2.13
Rot. Bonds1

About (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione

(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 10564037) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID10564037
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC[C@@]12C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@]1(C)O2
InChIInChI=1S/C16H17NO3/c1-15-8-11-12(9-16(15,2)20-15)14(19)17(13(11)18)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15-,16+
InChIKeyXEZIGXNFMVXSBN-HMEQZMJYSA-N
XLogP2.13
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione (CID 10564037) is (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione is C[C@@]12C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@]1(C)O2.
What is the InChIKey of (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is XEZIGXNFMVXSBN-HMEQZMJYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-15-8-11-12(9-16(15,2)20-15)14(19)17(13(11)18)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15-,16+.
What are the key properties of (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione?
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 271.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 10564037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).