(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C8H7NO3 — CID 89275286

IUPAC(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2C1C1C=C[C@@H]2O1
InChIInChI=1S/C8H7NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-6H,(H,9,10,11)/t3-,4?,5?,6?/m0/s1
InChIKeyBSEKZMOBPPOFFB-ALMVMMGASA-N
MW165.15 g/mol
LogP-0.79
Rot. Bonds

About (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 89275286) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID89275286
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2C1C1C=C[C@@H]2O1
InChIInChI=1S/C8H7NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-6H,(H,9,10,11)/t3-,4?,5?,6?/m0/s1
InChIKeyBSEKZMOBPPOFFB-ALMVMMGASA-N
XLogP-0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 89275286) is (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)C2C1C1C=C[C@@H]2O1.
What is the InChIKey of (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BSEKZMOBPPOFFB-ALMVMMGASA-N. The full InChI is InChI=1S/C8H7NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-6H,(H,9,10,11)/t3-,4?,5?,6?/m0/s1.
What are the key properties of (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 165.15 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 89275286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).