(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C8H9NO3 — CID 124524581

IUPAC(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1CC[C@H]2O1
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5+,6+/m1/s1
InChIKeyVKWSKNKAHKHDRI-ZXXMMSQZSA-N
MW167.16 g/mol
LogP-0.56
Rot. Bonds

About (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 124524581) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID124524581
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1CC[C@H]2O1
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5+,6+/m1/s1
InChIKeyVKWSKNKAHKHDRI-ZXXMMSQZSA-N
XLogP-0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
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,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 124524581) is (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VKWSKNKAHKHDRI-ZXXMMSQZSA-N. The full InChI is InChI=1S/C8H9NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5+,6+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 167.16 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124524581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).