(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

C16H12F3NO4 — CID 91323213

IUPAC(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOCC1=C[C@H]2O[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2/t10-,13+/m1/s1
InChIKeyPGRNQYUGSWZBIT-MFKMUULPSA-N
MW339.27 g/mol
LogP2.95
Rot. Bonds2

About (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91323213) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91323213
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOCC1=C[C@H]2O[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2/t10-,13+/m1/s1
InChIKeyPGRNQYUGSWZBIT-MFKMUULPSA-N
XLogP2.95
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91322438
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
6-hydroxy-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 27506108
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91604742
5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91060859

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91323213) is (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is OCC1=C[C@H]2O[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is PGRNQYUGSWZBIT-MFKMUULPSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2/t10-,13+/m1/s1.
What are the key properties of (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 339.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91323213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).