(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21NO3 — CID 99822118

IUPAC(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-14(11-10-13-6-2-1-3-7-13)12-19-17(21)15-8-4-5-9-16(15)18(19)22/h1-7,14-16,20H,8-12H2/t14-,15-,16+/m0/s1
InChIKeyVZAMUINZIGRYJR-HRCADAONSA-N
MW299.37 g/mol
LogP1.93
Rot. Bonds5

About (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99822118) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99822118
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-14(11-10-13-6-2-1-3-7-13)12-19-17(21)15-8-4-5-9-16(15)18(19)22/h1-7,14-16,20H,8-12H2/t14-,15-,16+/m0/s1
InChIKeyVZAMUINZIGRYJR-HRCADAONSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99822118) is (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C[C@@H](O)CCc1ccccc1.
What is the InChIKey of (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VZAMUINZIGRYJR-HRCADAONSA-N. The full InChI is InChI=1S/C18H21NO3/c20-14(11-10-13-6-2-1-3-7-13)12-19-17(21)15-8-4-5-9-16(15)18(19)22/h1-7,14-16,20H,8-12H2/t14-,15-,16+/m0/s1.
What are the key properties of (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99822118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).