(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C11H15NO3 — CID 52946675

IUPAC(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H15NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h6-9H,2-5H2,1H3/t6-,7+,8?,9?
InChIKeyZVMZNHYKVZOANX-QPIHLSAKSA-N
MW209.24 g/mol
LogP0.56
Rot. Bonds2

About (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 52946675) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID52946675
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H15NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h6-9H,2-5H2,1H3/t6-,7+,8?,9?
InChIKeyZVMZNHYKVZOANX-QPIHLSAKSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
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 (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 52946675) is (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZVMZNHYKVZOANX-QPIHLSAKSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h6-9H,2-5H2,1H3/t6-,7+,8?,9?.
What are the key properties of (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 209.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 52946675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).