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

C17H14F3NO3 — CID 90894382

IUPAC(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,22-23H,1-2H3/t15-,16+
InChIKeyAXJUXADHLFOPSL-IYBDPMFKSA-N
MW337.30 g/mol
LogP3.94
Rot. Bonds1

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

(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol (PubChem CID 90894382) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol
PubChem CID90894382
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,22-23H,1-2H3/t15-,16+
InChIKeyAXJUXADHLFOPSL-IYBDPMFKSA-N
XLogP3.94
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol (CID 90894382) is (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol is C[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol?
The InChIKey is AXJUXADHLFOPSL-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,22-23H,1-2H3/t15-,16+.
What are the key properties of (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol has a molecular weight of 337.30 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90894382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).