(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione

C14H19NO3 — CID 11905422

IUPAC(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(O)C=CC2(C)C
InChIInChI=1S/C14H19NO3/c1-5-8-15-11(16)9-10(12(15)17)14(4,18)7-6-13(9,2)3/h5-7,9-10,18H,1,8H2,2-4H3/t9-,10-,14+/m1/s1
InChIKeyLDQHXLKFDJPKID-RULNRJAQSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds2

About (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione

(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 11905422) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione
PubChem CID11905422
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(O)C=CC2(C)C
InChIInChI=1S/C14H19NO3/c1-5-8-15-11(16)9-10(12(15)17)14(4,18)7-6-13(9,2)3/h5-7,9-10,18H,1,8H2,2-4H3/t9-,10-,14+/m1/s1
InChIKeyLDQHXLKFDJPKID-RULNRJAQSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
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'}

Analyze (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione (CID 11905422) is (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione is C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(O)C=CC2(C)C.
What is the InChIKey of (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is LDQHXLKFDJPKID-RULNRJAQSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-8-15-11(16)9-10(12(15)17)14(4,18)7-6-13(9,2)3/h5-7,9-10,18H,1,8H2,2-4H3/t9-,10-,14+/m1/s1.
What are the key properties of (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione?
(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 11905422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).