(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol

C25H26F6O3 — CID 86606918

IUPAC(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C25H26F6O3/c1-3-7-21(32)20-10-11-33-23(22(20)16-8-5-4-6-9-16)34-15(2)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h3-6,8-9,12-15,20-23,32H,1,7,10-11H2,2H3/t15-,20+,21+,22?,23-/m1/s1
InChIKeyTVJVLRIQCPYKPJ-SLZGKYJOSA-N
MW488.47 g/mol
LogP6.89
Rot. Bonds7

About (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol

(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol (PubChem CID 86606918) has the molecular formula C25H26F6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol
PubChem CID86606918
Molecular FormulaC25H26F6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C25H26F6O3/c1-3-7-21(32)20-10-11-33-23(22(20)16-8-5-4-6-9-16)34-15(2)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h3-6,8-9,12-15,20-23,32H,1,7,10-11H2,2H3/t15-,20+,21+,22?,23-/m1/s1
InChIKeyTVJVLRIQCPYKPJ-SLZGKYJOSA-N
XLogP6.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol (CID 86606918) is (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol is C=CC[C@H](O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol?
The InChIKey is TVJVLRIQCPYKPJ-SLZGKYJOSA-N. The full InChI is InChI=1S/C25H26F6O3/c1-3-7-21(32)20-10-11-33-23(22(20)16-8-5-4-6-9-16)34-15(2)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h3-6,8-9,12-15,20-23,32H,1,7,10-11H2,2H3/t15-,20+,21+,22?,23-/m1/s1.
What are the key properties of (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol?
(1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol has a molecular weight of 488.47 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]but-3-en-1-ol is sourced from PubChem (CID 86606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).