(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol

C27H32FNO3Si — CID 91159098

IUPAC(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OC1=CCc2c(c(O)n(Cc3ccccc3)c2O)[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/h6-14,16,23,30-31H,15,17H2,1-5H3/t23-/m1/s1
InChIKeyGJGCVXIJLSCJJU-HSZRJFAPSA-N
MW465.64 g/mol
LogP6.68
Rot. Bonds5

About (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol

(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 91159098) has the molecular formula C27H32FNO3Si and a molecular weight of 465.64 g/mol. Its IUPAC name is (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID91159098
Molecular FormulaC27H32FNO3Si
Molecular Weight465.64 g/mol
Exact Mass465.21
IUPAC Name(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OC1=CCc2c(c(O)n(Cc3ccccc3)c2O)[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/h6-14,16,23,30-31H,15,17H2,1-5H3/t23-/m1/s1
InChIKeyGJGCVXIJLSCJJU-HSZRJFAPSA-N
XLogP6.68
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
(4R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
CID 91066655
2-[[2-[[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123522490
2-(2-Phenylethyl)-4,5-dihydroisoindole-1,3-diol
CID 54244494
(8bS)-4-methyl-7-phenyl-3,3-di(propan-2-yl)-5,8b-dihydro-1H-oxasilolo[4,3-e]isoindole-6,8-diol
CID 90699474
3,4-Dicyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-diol
CID 90852715
1-Butyl-3,4-diphenylpyrrole-2,5-diol
CID 90972350
4-methyl-7-phenyl-3,3-di(propan-2-yl)-5,8b-dihydro-1H-oxasilolo[4,3-e]isoindole-6,8-diol
CID 90979750
1-Hexyl-3,4-diphenylpyrrole-2,5-diol
CID 91018926
2-(2-Phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91046966

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol (CID 91159098) is (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol is CC(C)(C)[Si](C)(C)OC1=CCc2c(c(O)n(Cc3ccccc3)c2O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is GJGCVXIJLSCJJU-HSZRJFAPSA-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/h6-14,16,23,30-31H,15,17H2,1-5H3/t23-/m1/s1.
What are the key properties of (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol?
(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 465.64 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91159098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).