methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate

C16H16O6 — CID 97423901

IUPACmethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(O)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O6/c1-9-6-13(18)15(20)16(22-9)12(8-14(19)21-2)10-4-3-5-11(17)7-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m1/s1
InChIKeyIXWIRPMZHCJILZ-GFCCVEGCSA-N
MW304.30 g/mol
LogP2.05
Rot. Bonds4

About methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate

methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate (PubChem CID 97423901) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
PubChem CID97423901
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namemethyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(O)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O6/c1-9-6-13(18)15(20)16(22-9)12(8-14(19)21-2)10-4-3-5-11(17)7-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m1/s1
InChIKeyIXWIRPMZHCJILZ-GFCCVEGCSA-N
XLogP2.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 71826838
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate (CID 97423901) is methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate is COC(=O)C[C@H](c1cccc(O)c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate?
The InChIKey is IXWIRPMZHCJILZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16O6/c1-9-6-13(18)15(20)16(22-9)12(8-14(19)21-2)10-4-3-5-11(17)7-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate?
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate has a molecular weight of 304.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 97423901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).