(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one

C15H17F3O3 — CID 132597560

IUPAC(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)c1cc(C(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C15H17F3O3/c1-7(2)9-5-10(8(3)4)12-11(6-9)14(20,13(19)21-12)15(16,17)18/h5-8,20H,1-4H3/t14-/m0/s1
InChIKeyFDJBJZDISPXXRM-AWEZNQCLSA-N
MW302.29 g/mol
LogP3.60
Rot. Bonds2

About (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one

(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 132597560) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID132597560
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)c1cc(C(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C15H17F3O3/c1-7(2)9-5-10(8(3)4)12-11(6-9)14(20,13(19)21-12)15(16,17)18/h5-8,20H,1-4H3/t14-/m0/s1
InChIKeyFDJBJZDISPXXRM-AWEZNQCLSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one (CID 132597560) is (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one is CC(C)c1cc(C(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is FDJBJZDISPXXRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-7(2)9-5-10(8(3)4)12-11(6-9)14(20,13(19)21-12)15(16,17)18/h5-8,20H,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one?
(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 302.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 132597560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).