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

C21H27NO5 — CID 23863838

IUPAC(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C21H27NO5/c1-22-20(25)15-10-14(12-27-2)18(16(11-23)19(15)21(22)26)17(24)9-8-13-6-4-3-5-7-13/h3-7,15-17,19,23-24H,8-12H2,1-2H3/t15-,16+,17-,19-/m1/s1
InChIKeyBNTPVUWPVODXGD-SFNKJDCFSA-N
MW373.45 g/mol
LogP1.17
Rot. Bonds7

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

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23863838) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23863838
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C21H27NO5/c1-22-20(25)15-10-14(12-27-2)18(16(11-23)19(15)21(22)26)17(24)9-8-13-6-4-3-5-7-13/h3-7,15-17,19,23-24H,8-12H2,1-2H3/t15-,16+,17-,19-/m1/s1
InChIKeyBNTPVUWPVODXGD-SFNKJDCFSA-N
XLogP1.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.17
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23863838) is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-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]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BNTPVUWPVODXGD-SFNKJDCFSA-N. The full InChI is InChI=1S/C21H27NO5/c1-22-20(25)15-10-14(12-27-2)18(16(11-23)19(15)21(22)26)17(24)9-8-13-6-4-3-5-7-13/h3-7,15-17,19,23-24H,8-12H2,1-2H3/t15-,16+,17-,19-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 373.45 g/mol, XLogP of 1.17, 7 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]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).