(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol

C44H38F6O4 — CID 139042589

IUPAC(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol
SMILESO[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1.O[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1
InChIInChI=1S/2C22H19F3O2/c2*23-22(24,25)21(26)13-19(16-7-2-1-3-8-16)20(14-27-21)18-11-10-15-6-4-5-9-17(15)12-18/h2*1-12,19-20,26H,13-14H2/t2*19-,20-,21+/m00/s1
InChIKeyWRWRQVQXRPBXRI-XRHJQGCRSA-N
MW744.77 g/mol
LogP10.76
Rot. Bonds4

About (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol

(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol (PubChem CID 139042589) has the molecular formula C44H38F6O4 and a molecular weight of 744.77 g/mol. Its IUPAC name is (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol
PubChem CID139042589
Molecular FormulaC44H38F6O4
Molecular Weight744.77 g/mol
Exact Mass744.27
IUPAC Name(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol
SMILESO[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1.O[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1
InChIInChI=1S/2C22H19F3O2/c2*23-22(24,25)21(26)13-19(16-7-2-1-3-8-16)20(14-27-21)18-11-10-15-6-4-5-9-17(15)12-18/h2*1-12,19-20,26H,13-14H2/t2*19-,20-,21+/m00/s1
InChIKeyWRWRQVQXRPBXRI-XRHJQGCRSA-N
XLogP10.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol?
The IUPAC name of (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol (CID 139042589) is (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol.
What is the SMILES notation for (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol?
The canonical SMILES for (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol is O[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1.O[C@]1(C(F)(F)F)C[C@@H](c2ccccc2)[C@H](c2ccc3ccccc3c2)CO1.
What is the InChIKey of (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol?
The InChIKey is WRWRQVQXRPBXRI-XRHJQGCRSA-N. The full InChI is InChI=1S/2C22H19F3O2/c2*23-22(24,25)21(26)13-19(16-7-2-1-3-8-16)20(14-27-21)18-11-10-15-6-4-5-9-17(15)12-18/h2*1-12,19-20,26H,13-14H2/t2*19-,20-,21+/m00/s1.
What are the key properties of (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol?
(2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol has a molecular weight of 744.77 g/mol, XLogP of 10.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-naphthalen-2-yl-4-phenyl-2-(trifluoromethyl)oxan-2-ol is sourced from PubChem (CID 139042589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).