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

C10H13NO3 — CID 52944235

IUPAC(4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H13NO3/c1-2-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7?,8?
InChIKeyGRFVWXQJEITYKK-XEDAXZNXSA-N
MW195.22 g/mol
LogP0.17
Rot. Bonds1

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

(4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 52944235) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID52944235
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H13NO3/c1-2-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7?,8?
InChIKeyGRFVWXQJEITYKK-XEDAXZNXSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.17
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 (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 52944235) is (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GRFVWXQJEITYKK-XEDAXZNXSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7?,8?.
What are the key properties of (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 52944235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).