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

C23H31NO5 — CID 23863834

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C23H31NO5/c1-3-4-10-19(26)20-16(14-29-2)11-17-21(18(20)13-25)23(28)24(22(17)27)12-15-8-6-5-7-9-15/h5-9,17-19,21,25-26H,3-4,10-14H2,1-2H3/t17-,18+,19-,21-/m1/s1
InChIKeyUSWIEDJZFOLVIJ-RCLSDMTESA-N
MW401.50 g/mol
LogP2.29
Rot. Bonds9

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

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23863834) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23863834
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C23H31NO5/c1-3-4-10-19(26)20-16(14-29-2)11-17-21(18(20)13-25)23(28)24(22(17)27)12-15-8-6-5-7-9-15/h5-9,17-19,21,25-26H,3-4,10-14H2,1-2H3/t17-,18+,19-,21-/m1/s1
InChIKeyUSWIEDJZFOLVIJ-RCLSDMTESA-N
XLogP2.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23863834) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC[C@@H](O)C1=C(COC)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-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is USWIEDJZFOLVIJ-RCLSDMTESA-N. The full InChI is InChI=1S/C23H31NO5/c1-3-4-10-19(26)20-16(14-29-2)11-17-21(18(20)13-25)23(28)24(22(17)27)12-15-8-6-5-7-9-15/h5-9,17-19,21,25-26H,3-4,10-14H2,1-2H3/t17-,18+,19-,21-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 401.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23863834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).