(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H32FNO3Si — CID 68537556

IUPAC(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H32FNO3Si/c1-27(2,3)33(4,5)32-22-16-15-21-24(23(22)19-11-13-20(28)14-12-19)26(31)29(25(21)30)17-18-9-7-6-8-10-18/h6-14,16,21,23-24H,15,17H2,1-5H3/t21-,23-,24-/m0/s1
InChIKeyUCSDYBJOXFMWMV-XWGVYQGASA-N
MW465.64 g/mol
LogP6.02
Rot. Bonds5

About (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 68537556) has the molecular formula C27H32FNO3Si and a molecular weight of 465.64 g/mol. Its IUPAC name is (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID68537556
Molecular FormulaC27H32FNO3Si
Molecular Weight465.64 g/mol
Exact Mass465.21
IUPAC Name(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H32FNO3Si/c1-27(2,3)33(4,5)32-22-16-15-21-24(23(22)19-11-13-20(28)14-12-19)26(31)29(25(21)30)17-18-9-7-6-8-10-18/h6-14,16,21,23-24H,15,17H2,1-5H3/t21-,23-,24-/m0/s1
InChIKeyUCSDYBJOXFMWMV-XWGVYQGASA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 68537556) is (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(C)[Si](C)(C)OC1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UCSDYBJOXFMWMV-XWGVYQGASA-N. The full InChI is InChI=1S/C27H32FNO3Si/c1-27(2,3)33(4,5)32-22-16-15-21-24(23(22)19-11-13-20(28)14-12-19)26(31)29(25(21)30)17-18-9-7-6-8-10-18/h6-14,16,21,23-24H,15,17H2,1-5H3/t21-,23-,24-/m0/s1.
What are the key properties of (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 465.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 68537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).