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

C22H29NO4 — CID 6710249

IUPAC(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H29NO4/c1-13-10-15-18(16(12-24)17(13)19(25)22(2,3)4)21(27)23(20(15)26)11-14-8-6-5-7-9-14/h5-9,15-16,18-19,24-25H,10-12H2,1-4H3/t15-,16+,18-,19+/m1/s1
InChIKeyCQRJJVRFSPYTLV-JFRXWTBNSA-N
MW371.48 g/mol
LogP2.52
Rot. Bonds4

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

(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710249) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710249
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H29NO4/c1-13-10-15-18(16(12-24)17(13)19(25)22(2,3)4)21(27)23(20(15)26)11-14-8-6-5-7-9-14/h5-9,15-16,18-19,24-25H,10-12H2,1-4H3/t15-,16+,18-,19+/m1/s1
InChIKeyCQRJJVRFSPYTLV-JFRXWTBNSA-N
XLogP2.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.52
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-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710249) is (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CQRJJVRFSPYTLV-JFRXWTBNSA-N. The full InChI is InChI=1S/C22H29NO4/c1-13-10-15-18(16(12-24)17(13)19(25)22(2,3)4)21(27)23(20(15)26)11-14-8-6-5-7-9-14/h5-9,15-16,18-19,24-25H,10-12H2,1-4H3/t15-,16+,18-,19+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 371.48 g/mol, XLogP of 2.52, 4 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-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).