ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C17H16Cl2O6 — CID 53367677

IUPACethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3
InChIKeyNXWCFBWFBWTIRS-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.23
Rot. Bonds6

About ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 53367677) has the molecular formula C17H16Cl2O6 and a molecular weight of 387.22 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID53367677
Molecular FormulaC17H16Cl2O6
Molecular Weight387.22 g/mol
Exact Mass386.03
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3
InChIKeyNXWCFBWFBWTIRS-UHFFFAOYSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389859
methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266922
ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95858868
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608
ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389117
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
CID 71753501
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 95792067
ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 71753333
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
CID 95389778

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 53367677) is ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is NXWCFBWFBWTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 387.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 53367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).