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

C18H21NO4 — CID 6710253

IUPAC(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](O)C1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C18H21NO4/c1-11(21)13-7-8-14-16(15(13)10-20)18(23)19(17(14)22)9-12-5-3-2-4-6-12/h2-7,11,14-16,20-21H,8-10H2,1H3/t11-,14-,15+,16-/m1/s1
InChIKeyMFPYORKBMKBYSE-BQDHKBFISA-N
MW315.37 g/mol
LogP1.11
Rot. Bonds4

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

(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710253) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710253
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](O)C1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C18H21NO4/c1-11(21)13-7-8-14-16(15(13)10-20)18(23)19(17(14)22)9-12-5-3-2-4-6-12/h2-7,11,14-16,20-21H,8-10H2,1H3/t11-,14-,15+,16-/m1/s1
InChIKeyMFPYORKBMKBYSE-BQDHKBFISA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.11
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-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710253) is (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H](O)C1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MFPYORKBMKBYSE-BQDHKBFISA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(21)13-7-8-14-16(15(13)10-20)18(23)19(17(14)22)9-12-5-3-2-4-6-12/h2-7,11,14-16,20-21H,8-10H2,1H3/t11-,14-,15+,16-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 1.11, 4 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-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).