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

C16H25NO4 — CID 23947578

IUPAC(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C16H25NO4/c1-4-5-6-12(19)13-9(2)7-10-14(11(13)8-18)16(21)17(3)15(10)20/h10-12,14,18-19H,4-8H2,1-3H3/t10-,11+,12-,14-/m1/s1
InChIKeyMBOZIIUVZWYMTN-GFQSEFKGSA-N
MW295.38 g/mol
LogP1.10
Rot. Bonds5

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

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23947578) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23947578
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C16H25NO4/c1-4-5-6-12(19)13-9(2)7-10-14(11(13)8-18)16(21)17(3)15(10)20/h10-12,14,18-19H,4-8H2,1-3H3/t10-,11+,12-,14-/m1/s1
InChIKeyMBOZIIUVZWYMTN-GFQSEFKGSA-N
XLogP1.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.10
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)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23947578) is (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MBOZIIUVZWYMTN-GFQSEFKGSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-6-12(19)13-9(2)7-10-14(11(13)8-18)16(21)17(3)15(10)20/h10-12,14,18-19H,4-8H2,1-3H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 295.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).