(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol

C24H26F6O4 — CID 86606919

IUPAC(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol
SMILESC[C@@H](O[C@H]1OCC[C@@H]([C@H](O)CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6O4/c1-14(16-11-17(23(25,26)27)13-18(12-16)24(28,29)30)34-22-21(15-5-3-2-4-6-15)19(8-10-33-22)20(32)7-9-31/h2-6,11-14,19-22,31-32H,7-10H2,1H3/t14-,19+,20-,21?,22-/m1/s1
InChIKeyLFIBAOCAACYJMK-QSCAERGDSA-N
MW492.46 g/mol
LogP5.69
Rot. Bonds7

About (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol

(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol (PubChem CID 86606919) has the molecular formula C24H26F6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol
PubChem CID86606919
Molecular FormulaC24H26F6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol
SMILESC[C@@H](O[C@H]1OCC[C@@H]([C@H](O)CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6O4/c1-14(16-11-17(23(25,26)27)13-18(12-16)24(28,29)30)34-22-21(15-5-3-2-4-6-15)19(8-10-33-22)20(32)7-9-31/h2-6,11-14,19-22,31-32H,7-10H2,1H3/t14-,19+,20-,21?,22-/m1/s1
InChIKeyLFIBAOCAACYJMK-QSCAERGDSA-N
XLogP5.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol?
The IUPAC name of (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol (CID 86606919) is (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol.
What is the SMILES notation for (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol?
The canonical SMILES for (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol is C[C@@H](O[C@H]1OCC[C@@H]([C@H](O)CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol?
The InChIKey is LFIBAOCAACYJMK-QSCAERGDSA-N. The full InChI is InChI=1S/C24H26F6O4/c1-14(16-11-17(23(25,26)27)13-18(12-16)24(28,29)30)34-22-21(15-5-3-2-4-6-15)19(8-10-33-22)20(32)7-9-31/h2-6,11-14,19-22,31-32H,7-10H2,1H3/t14-,19+,20-,21?,22-/m1/s1.
What are the key properties of (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol?
(1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol has a molecular weight of 492.46 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]propane-1,3-diol is sourced from PubChem (CID 86606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).