(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one

C21H21FO3 — CID 73351460

IUPAC(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FO3/c1-13-9-14(2)19(8-7-18-11-17(23)12-21(24)25-18)20(10-13)15-3-5-16(22)6-4-15/h3-10,17-18,23H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1
InChIKeyHUGYGHGIFGCECH-HNGSOEQISA-N
MW340.39 g/mol
LogP4.19
Rot. Bonds3

About (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73351460) has the molecular formula C21H21FO3 and a molecular weight of 340.39 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73351460
Molecular FormulaC21H21FO3
Molecular Weight340.39 g/mol
Exact Mass340.15
IUPAC Name(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FO3/c1-13-9-14(2)19(8-7-18-11-17(23)12-21(24)25-18)20(10-13)15-3-5-16(22)6-4-15/h3-10,17-18,23H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1
InChIKeyHUGYGHGIFGCECH-HNGSOEQISA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73351460) is (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is HUGYGHGIFGCECH-HNGSOEQISA-N. The full InChI is InChI=1S/C21H21FO3/c1-13-9-14(2)19(8-7-18-11-17(23)12-21(24)25-18)20(10-13)15-3-5-16(22)6-4-15/h3-10,17-18,23H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 340.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73351460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).