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

C25H27NO5 — CID 23749452

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H27NO5/c1-31-15-18-12-19-22(20(14-27)21(18)23(28)17-10-6-3-7-11-17)25(30)26(24(19)29)13-16-8-4-2-5-9-16/h2-11,19-20,22-23,27-28H,12-15H2,1H3/t19-,20+,22-,23-/m1/s1
InChIKeyIYPBVMHGSWAPKG-IRMYBRCSSA-N
MW421.49 g/mol
LogP2.48
Rot. Bonds7

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

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23749452) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23749452
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H27NO5/c1-31-15-18-12-19-22(20(14-27)21(18)23(28)17-10-6-3-7-11-17)25(30)26(24(19)29)13-16-8-4-2-5-9-16/h2-11,19-20,22-23,27-28H,12-15H2,1H3/t19-,20+,22-,23-/m1/s1
InChIKeyIYPBVMHGSWAPKG-IRMYBRCSSA-N
XLogP2.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23749452) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IYPBVMHGSWAPKG-IRMYBRCSSA-N. The full InChI is InChI=1S/C25H27NO5/c1-31-15-18-12-19-22(20(14-27)21(18)23(28)17-10-6-3-7-11-17)25(30)26(24(19)29)13-16-8-4-2-5-9-16/h2-11,19-20,22-23,27-28H,12-15H2,1H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(R)-hydroxy(phenyl)methyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 421.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23749452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).