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

C22H29NO4 — CID 23748708

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C22H29NO4/c1-3-4-10-18(25)19-14(2)11-16-20(17(19)13-24)22(27)23(21(16)26)12-15-8-6-5-7-9-15/h5-9,16-18,20,24-25H,3-4,10-13H2,1-2H3/t16-,17+,18-,20-/m1/s1
InChIKeyKAZDEEHEEMCAOG-AJYBTWMASA-N
MW371.48 g/mol
LogP2.67
Rot. Bonds7

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

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23748708) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23748708
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C22H29NO4/c1-3-4-10-18(25)19-14(2)11-16-20(17(19)13-24)22(27)23(21(16)26)12-15-8-6-5-7-9-15/h5-9,16-18,20,24-25H,3-4,10-13H2,1-2H3/t16-,17+,18-,20-/m1/s1
InChIKeyKAZDEEHEEMCAOG-AJYBTWMASA-N
XLogP2.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.67
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'}

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

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Related Compounds

2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione
CID 71525174
(5R)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-5-phenylpyrrolidin-2-one
CID 16744791
(3aR,5aS,9R,9aR,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758810
(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758805
(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23806779
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23863275
(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
(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione
CID 166439079
(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione
CID 166439434
(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione
CID 166439435
(5R)-1-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-5-phenyl-2-pyrrolidinone
CID 73319264
[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methanone
CID 132369141

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23748708) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-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-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KAZDEEHEEMCAOG-AJYBTWMASA-N. The full InChI is InChI=1S/C22H29NO4/c1-3-4-10-18(25)19-14(2)11-16-20(17(19)13-24)22(27)23(21(16)26)12-15-8-6-5-7-9-15/h5-9,16-18,20,24-25H,3-4,10-13H2,1-2H3/t16-,17+,18-,20-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 371.48 g/mol, XLogP of 2.67, 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-hydroxypentyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23748708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).