methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C17H17FO6 — CID 97265333

IUPACmethyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1F)c1oc(C)cc(=O)c1O
InChIInChI=1S/C17H17FO6/c1-9-6-14(19)16(21)17(24-9)12(8-15(20)23-3)11-5-4-10(22-2)7-13(11)18/h4-7,12,21H,8H2,1-3H3/t12-/m0/s1
InChIKeyGUZUVLSBHIUOPN-LBPRGKRZSA-N
MW336.32 g/mol
LogP2.50
Rot. Bonds5

About methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 97265333) has the molecular formula C17H17FO6 and a molecular weight of 336.32 g/mol. Its IUPAC name is methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID97265333
Molecular FormulaC17H17FO6
Molecular Weight336.32 g/mol
Exact Mass336.10
IUPAC Namemethyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1F)c1oc(C)cc(=O)c1O
InChIInChI=1S/C17H17FO6/c1-9-6-14(19)16(21)17(24-9)12(8-15(20)23-3)11-5-4-10(22-2)7-13(11)18/h4-7,12,21H,8H2,1-3H3/t12-/m0/s1
InChIKeyGUZUVLSBHIUOPN-LBPRGKRZSA-N
XLogP2.50
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 97425350
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 125429219
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 91637779
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 71827297

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 97265333) is methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)C[C@@H](c1ccc(OC)cc1F)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is GUZUVLSBHIUOPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FO6/c1-9-6-14(19)16(21)17(24-9)12(8-15(20)23-3)11-5-4-10(22-2)7-13(11)18/h4-7,12,21H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 336.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 97265333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).