(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H19NO3 — CID 101369524

IUPAC(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H19NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h6-7,9-12H,2-5,8H2,1H3/t9-,10+,11-,12+
InChIKeyJBBKFXGIDKCIIO-BKUVIOGVSA-N
MW249.31 g/mol
LogP1.51
Rot. Bonds5

About (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 101369524) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID101369524
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H19NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h6-7,9-12H,2-5,8H2,1H3/t9-,10+,11-,12+
InChIKeyJBBKFXGIDKCIIO-BKUVIOGVSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 101369524) is (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JBBKFXGIDKCIIO-BKUVIOGVSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h6-7,9-12H,2-5,8H2,1H3/t9-,10+,11-,12+.
What are the key properties of (3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.51, 5 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-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 101369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).