(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one

C14H15F3O4 — CID 134953668

IUPAC(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCOc1cc(C(C)(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C14H15F3O4/c1-12(2,3)8-5-7(20-4)6-9-10(8)21-11(18)13(9,19)14(15,16)17/h5-6,19H,1-4H3/t13-/m0/s1
InChIKeyVAQAUHGNVXHYEC-ZDUSSCGKSA-N
MW304.26 g/mol
LogP2.66
Rot. Bonds1

About (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one

(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 134953668) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID134953668
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCOc1cc(C(C)(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C14H15F3O4/c1-12(2,3)8-5-7(20-4)6-9-10(8)21-11(18)13(9,19)14(15,16)17/h5-6,19H,1-4H3/t13-/m0/s1
InChIKeyVAQAUHGNVXHYEC-ZDUSSCGKSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one (CID 134953668) is (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one is COc1cc(C(C)(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is VAQAUHGNVXHYEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-12(2,3)8-5-7(20-4)6-9-10(8)21-11(18)13(9,19)14(15,16)17/h5-6,19H,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one?
(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 304.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 134953668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).