methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

C17H16Cl2O6 — CID 97266922

IUPACmethyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H16Cl2O6/c1-23-8-10-6-14(20)16(22)17(25-10)12(7-15(21)24-2)11-4-3-9(18)5-13(11)19/h3-6,12,22H,7-8H2,1-2H3/t12-/m0/s1
InChIKeySPSOJRGNBKXDDY-LBPRGKRZSA-N
MW387.22 g/mol
LogP3.49
Rot. Bonds6

About methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 97266922) has the molecular formula C17H16Cl2O6 and a molecular weight of 387.22 g/mol. Its IUPAC name is methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID97266922
Molecular FormulaC17H16Cl2O6
Molecular Weight387.22 g/mol
Exact Mass386.03
IUPAC Namemethyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H16Cl2O6/c1-23-8-10-6-14(20)16(22)17(25-10)12(7-15(21)24-2)11-4-3-9(18)5-13(11)19/h3-6,12,22H,7-8H2,1-2H3/t12-/m0/s1
InChIKeySPSOJRGNBKXDDY-LBPRGKRZSA-N
XLogP3.49
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677
methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97267015
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 71827297
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 71826098

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (CID 97266922) is methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is SPSOJRGNBKXDDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16Cl2O6/c1-23-8-10-6-14(20)16(22)17(25-10)12(7-15(21)24-2)11-4-3-9(18)5-13(11)19/h3-6,12,22H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 387.22 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 97266922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).