(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione

C12H17NO4 — CID 10399339

IUPAC(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESCCO[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@]1(C)O
InChIInChI=1S/C12H17NO4/c1-4-17-9-8-7(5-6-12(9,2)16)10(14)13(3)11(8)15/h5-9,16H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1
InChIKeyLBAIHKVGUWNZOR-HNBLOZHYSA-N
MW239.27 g/mol
LogP-0.06
Rot. Bonds2

About (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione

(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione (PubChem CID 10399339) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione
PubChem CID10399339
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESCCO[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@]1(C)O
InChIInChI=1S/C12H17NO4/c1-4-17-9-8-7(5-6-12(9,2)16)10(14)13(3)11(8)15/h5-9,16H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1
InChIKeyLBAIHKVGUWNZOR-HNBLOZHYSA-N
XLogP-0.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 10035547
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101051178
2-Ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 130150818
(4R,5S)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 131020222

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione (CID 10399339) is (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione is CCO[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@]1(C)O.
What is the InChIKey of (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is LBAIHKVGUWNZOR-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-9-8-7(5-6-12(9,2)16)10(14)13(3)11(8)15/h5-9,16H,4H2,1-3H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 239.27 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 10399339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).