(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3 — CID 101192685

IUPAC(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCO)C=C[C@@H]2C
InChIInChI=1S/C13H19NO3/c1-3-14-12(16)10-8(2)4-5-9(6-7-15)11(10)13(14)17/h4-5,8-11,15H,3,6-7H2,1-2H3/t8-,9-,10-,11+/m0/s1
InChIKeyIAMVJZQXYDDEDV-XWLWVQCSSA-N
MW237.30 g/mol
LogP0.81
Rot. Bonds3

About (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101192685) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID101192685
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCO)C=C[C@@H]2C
InChIInChI=1S/C13H19NO3/c1-3-14-12(16)10-8(2)4-5-9(6-7-15)11(10)13(14)17/h4-5,8-11,15H,3,6-7H2,1-2H3/t8-,9-,10-,11+/m0/s1
InChIKeyIAMVJZQXYDDEDV-XWLWVQCSSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 101192685) is (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCO)C=C[C@@H]2C.
What is the InChIKey of (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IAMVJZQXYDDEDV-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-14-12(16)10-8(2)4-5-9(6-7-15)11(10)13(14)17/h4-5,8-11,15H,3,6-7H2,1-2H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101192685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).