(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H17NO3 — CID 23730762

IUPAC(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCO
InChIInChI=1S/C13H17NO3/c1-3-8-4-5-10-11(9(8)6-7-15)13(17)14(2)12(10)16/h3-4,9-11,15H,1,5-7H2,2H3/t9-,10+,11-/m0/s1
InChIKeyOYAGMCKECSLHSK-AXFHLTTASA-N
MW235.28 g/mol
LogP0.73
Rot. Bonds3

About (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23730762) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23730762
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCO
InChIInChI=1S/C13H17NO3/c1-3-8-4-5-10-11(9(8)6-7-15)13(17)14(2)12(10)16/h3-4,9-11,15H,1,5-7H2,2H3/t9-,10+,11-/m0/s1
InChIKeyOYAGMCKECSLHSK-AXFHLTTASA-N
XLogP0.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
(3S,3aR,7S,7aS)-3-ethoxy-7-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 21725610
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10493798
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10637330
2-(6-Hydroxyhexyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 20386310
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione
CID 141352690
2-Butyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11064872
6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 56601043
(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one
CID 100983704
2-Ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101012151

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23730762) is (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCO.
What is the InChIKey of (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OYAGMCKECSLHSK-AXFHLTTASA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-4-5-10-11(9(8)6-7-15)13(17)14(2)12(10)16/h3-4,9-11,15H,1,5-7H2,2H3/t9-,10+,11-/m0/s1.
What are the key properties of (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 235.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23730762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).