(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H25NO4 — CID 23777148

IUPAC(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C20H25NO4/c1-12-10-14-18(20(25)21(2)19(14)24)15(11-22)17(12)16(23)9-8-13-6-4-3-5-7-13/h3-7,14-16,18,22-23H,8-11H2,1-2H3/t14-,15+,16-,18-/m1/s1
InChIKeyHHBCNVFOFOHTFV-KYHPRHEASA-N
MW343.42 g/mol
LogP1.54
Rot. Bonds5

About (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23777148) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23777148
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C20H25NO4/c1-12-10-14-18(20(25)21(2)19(14)24)15(11-22)17(12)16(23)9-8-13-6-4-3-5-7-13/h3-7,14-16,18,22-23H,8-11H2,1-2H3/t14-,15+,16-,18-/m1/s1
InChIKeyHHBCNVFOFOHTFV-KYHPRHEASA-N
XLogP1.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-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

Related Compounds

(4R,5R)-5-((S)-Hydroxy-phenyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 13825991
(4R,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 11323494
(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 13825992
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23863275
(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23863838
3-[hydroxy(phenyl)methyl]-N,N-dimethylcyclohex-3-ene-1-carboxamide
CID 14979560
(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776386
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-propan-2-yl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776390
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2,6-dipropyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776396
(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776402
(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805457
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805461

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23777148) is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HHBCNVFOFOHTFV-KYHPRHEASA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-10-14-18(20(25)21(2)19(14)24)15(11-22)17(12)16(23)9-8-13-6-4-3-5-7-13/h3-7,14-16,18,22-23H,8-11H2,1-2H3/t14-,15+,16-,18-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.42 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23777148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).