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

C26H29NO5 — CID 23806800

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

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23806800) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23806800
• Molecular Formula: C26H29NO5
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.20
• IUPAC Name: (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CCc3ccccc3)[C@@H]2CO)C1=O
• InChI: InChI=1S/C26H29NO5/c1-27-25(30)20-14-18(16-32-19-10-6-3-7-11-19)23(21(15-28)24(20)26(27)31)22(29)13-12-17-8-4-2-5-9-17/h2-11,20-22,24,28-29H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1
• InChIKey: XNTMYVGRZQNAFH-JTOYRKQZSA-N
• XLogP: 2.60
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23806800) is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-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-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CCc3ccccc3)[C@@H]2CO)C1=O.

What is the InChIKey of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is XNTMYVGRZQNAFH-JTOYRKQZSA-N. The full InChI is InChI=1S/C26H29NO5/c1-27-25(30)20-14-18(16-32-19-10-6-3-7-11-19)23(21(15-28)24(20)26(27)31)22(29)13-12-17-8-4-2-5-9-17/h2-11,20-22,24,28-29H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1.

What are the key properties of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 435.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).