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

C26H29NO4 — CID 23891123

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C26H29NO4/c1-17-14-20-24(26(31)27(25(20)30)15-19-10-6-3-7-11-19)21(16-28)23(17)22(29)13-12-18-8-4-2-5-9-18/h2-11,20-22,24,28-29H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1
InChIKeyBNSBJCUYRROCOE-JTOYRKQZSA-N
MW419.52 g/mol
LogP3.11
Rot. Bonds7

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

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23891123) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23891123
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C26H29NO4/c1-17-14-20-24(26(31)27(25(20)30)15-19-10-6-3-7-11-19)21(16-28)23(17)22(29)13-12-18-8-4-2-5-9-18/h2-11,20-22,24,28-29H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1
InChIKeyBNSBJCUYRROCOE-JTOYRKQZSA-N
XLogP3.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.11
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-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23891123) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CCc2ccccc2)[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-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BNSBJCUYRROCOE-JTOYRKQZSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-14-20-24(26(31)27(25(20)30)15-19-10-6-3-7-11-19)21(16-28)23(17)22(29)13-12-18-8-4-2-5-9-18/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)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 419.52 g/mol, XLogP of 3.11, 7 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-[(1R)-1-hydroxy-3-phenylpropyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23891123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).