(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one

C20H18Cl2O4 — CID 70431406

IUPAC(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1
InChIInChI=1S/C20H18Cl2O4/c21-14-8-18(22)17(7-6-16-10-15(23)11-20(24)26-16)19(9-14)25-12-13-4-2-1-3-5-13/h1-9,15-16,23H,10-12H2/b7-6+/t15-,16-/m1/s1
InChIKeyYTUFBVSBCXFOAL-YCZSJOHXSA-N
MW393.27 g/mol
LogP4.65
Rot. Bonds5

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

(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70431406) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID70431406
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1
InChIInChI=1S/C20H18Cl2O4/c21-14-8-18(22)17(7-6-16-10-15(23)11-20(24)26-16)19(9-14)25-12-13-4-2-1-3-5-13/h1-9,15-16,23H,10-12H2/b7-6+/t15-,16-/m1/s1
InChIKeyYTUFBVSBCXFOAL-YCZSJOHXSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one with MolForge

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Related Compounds

(4R,6R)-6-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl]-4-hydroxyoxan-2-one
CID 13186026
(4R,6R)-6-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13186038
(3S)-4-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 44285652
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
CID 44285668
(4R,6R)-6-[2-[2,4-dichloro-6-(phenoxymethyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13553219
6-[2-(2,4-Dichloro-6-phenoxy-phenyl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44291741
6-[2-(2,4-Dichloro-6-cyclohexylmethoxy-phenyl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44291743
6-{2-[2,4-Dichloro-6-(3-fluoro-benzyloxy)-phenyl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44291874
6-{2-[2,4-Dichloro-6-(2-fluoro-benzyloxy)-phenyl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44292103
(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
CID 71451000
6-{2-[2,4-Dichloro-6-(3-fluoro-benzyloxy)-phenyl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73345347
6-{2-[2,6-Dichloro-4-(4-fluoro-benzyloxy)-phenyl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73345351

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one (CID 70431406) is (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is YTUFBVSBCXFOAL-YCZSJOHXSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c21-14-8-18(22)17(7-6-16-10-15(23)11-20(24)26-16)19(9-14)25-12-13-4-2-1-3-5-13/h1-9,15-16,23H,10-12H2/b7-6+/t15-,16-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 393.27 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-(2,4-dichloro-6-phenylmethoxyphenyl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70431406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).