(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C18H18F3NO4 — CID 170262457

IUPAC(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@H](O)[C@]3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3NO4/c1-8-4-5-9(6-10(8)18(19,20)21)22-14(24)12-13(15(22)25)17(3)11(23)7-16(12,2)26-17/h4-6,11-13,23H,7H2,1-3H3/t11-,12+,13-,16+,17-/m0/s1
InChIKeyDSGRTJLWVZCQHE-DCRFOKDXSA-N
MW369.34 g/mol
LogP2.43
Rot. Bonds1

About (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 170262457) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID170262457
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@H](O)[C@]3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3NO4/c1-8-4-5-9(6-10(8)18(19,20)21)22-14(24)12-13(15(22)25)17(3)11(23)7-16(12,2)26-17/h4-6,11-13,23H,7H2,1-3H3/t11-,12+,13-,16+,17-/m0/s1
InChIKeyDSGRTJLWVZCQHE-DCRFOKDXSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 170262457) is (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@H](O)[C@]3(C)O2)cc1C(F)(F)F.
What is the InChIKey of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DSGRTJLWVZCQHE-DCRFOKDXSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-8-4-5-9(6-10(8)18(19,20)21)22-14(24)12-13(15(22)25)17(3)11(23)7-16(12,2)26-17/h4-6,11-13,23H,7H2,1-3H3/t11-,12+,13-,16+,17-/m0/s1.
What are the key properties of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 369.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 170262457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).