(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H13NO5 — CID 98198638

IUPAC(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C16H13NO5/c1-16-5-4-10(22-16)12-13(16)15(19)17(14(12)18)8-2-3-9-11(6-8)21-7-20-9/h2-6,10,12-13H,7H2,1H3/t10-,12-,13+,16-/m0/s1
InChIKeyWCFFSIHYUQAEPU-VFFTVRQLSA-N
MW299.28 g/mol
LogP1.25
Rot. Bonds1

About (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 98198638) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID98198638
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C16H13NO5/c1-16-5-4-10(22-16)12-13(16)15(19)17(14(12)18)8-2-3-9-11(6-8)21-7-20-9/h2-6,10,12-13H,7H2,1H3/t10-,12-,13+,16-/m0/s1
InChIKeyWCFFSIHYUQAEPU-VFFTVRQLSA-N
XLogP1.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 98198638) is (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12.
What is the InChIKey of (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WCFFSIHYUQAEPU-VFFTVRQLSA-N. The full InChI is InChI=1S/C16H13NO5/c1-16-5-4-10(22-16)12-13(16)15(19)17(14(12)18)8-2-3-9-11(6-8)21-7-20-9/h2-6,10,12-13H,7H2,1H3/t10-,12-,13+,16-/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.28 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98198638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).