(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one

C23H26O3 — CID 73352930

IUPAC(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(C)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIInChI=1S/C23H26O3/c1-14-7-15(2)10-18(9-14)22-11-16(3)8-17(4)21(22)6-5-20-12-19(24)13-23(25)26-20/h5-11,19-20,24H,12-13H2,1-4H3/b6-5+/t19-,20-/m1/s1
InChIKeyKNMFROHCOSXVOB-BGEOSOQGSA-N
MW350.46 g/mol
LogP4.67
Rot. Bonds3

About (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73352930) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73352930
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(C)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIInChI=1S/C23H26O3/c1-14-7-15(2)10-18(9-14)22-11-16(3)8-17(4)21(22)6-5-20-12-19(24)13-23(25)26-20/h5-11,19-20,24H,12-13H2,1-4H3/b6-5+/t19-,20-/m1/s1
InChIKeyKNMFROHCOSXVOB-BGEOSOQGSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.67
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-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73352930) is (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C)cc(-c2cc(C)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KNMFROHCOSXVOB-BGEOSOQGSA-N. The full InChI is InChI=1S/C23H26O3/c1-14-7-15(2)10-18(9-14)22-11-16(3)8-17(4)21(22)6-5-20-12-19(24)13-23(25)26-20/h5-11,19-20,24H,12-13H2,1-4H3/b6-5+/t19-,20-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.67, 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-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).