(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C9H9NO4 — CID 1360334

IUPAC(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@@]2(CO)O1
InChIInChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13)/t4-,5-,6+,9-/m0/s1
InChIKeyUZNMJFPMOGBOLQ-CRBZEHORSA-N
MW195.17 g/mol
LogP-1.43
Rot. Bonds1

About (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 1360334) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID1360334
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@@]2(CO)O1
InChIInChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13)/t4-,5-,6+,9-/m0/s1
InChIKeyUZNMJFPMOGBOLQ-CRBZEHORSA-N
XLogP-1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 1360334) is (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@@]2(CO)O1.
What is the InChIKey of (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UZNMJFPMOGBOLQ-CRBZEHORSA-N. The full InChI is InChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13)/t4-,5-,6+,9-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.17 g/mol, XLogP of -1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 1360334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).