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

C24H25NO4 — CID 6710251

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H25NO4/c1-15-12-18-21(19(14-26)20(15)22(27)17-10-6-3-7-11-17)24(29)25(23(18)28)13-16-8-4-2-5-9-16/h2-11,18-19,21-22,26-27H,12-14H2,1H3/t18-,19+,21-,22-/m1/s1
InChIKeyJPSSEGOKNYZXKH-NPDDRXJXSA-N
MW391.47 g/mol
LogP2.85
Rot. Bonds5

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

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710251) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710251
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H25NO4/c1-15-12-18-21(19(14-26)20(15)22(27)17-10-6-3-7-11-17)24(29)25(23(18)28)13-16-8-4-2-5-9-16/h2-11,18-19,21-22,26-27H,12-14H2,1H3/t18-,19+,21-,22-/m1/s1
InChIKeyJPSSEGOKNYZXKH-NPDDRXJXSA-N
XLogP2.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710251) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JPSSEGOKNYZXKH-NPDDRXJXSA-N. The full InChI is InChI=1S/C24H25NO4/c1-15-12-18-21(19(14-26)20(15)22(27)17-10-6-3-7-11-17)24(29)25(23(18)28)13-16-8-4-2-5-9-16/h2-11,18-19,21-22,26-27H,12-14H2,1H3/t18-,19+,21-,22-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).