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

C16H16O6 — CID 97424566

IUPACmethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O6/c1-9-7-13(18)15(20)16(22-9)12(8-14(19)21-2)10-3-5-11(17)6-4-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m0/s1
InChIKeyWQOVRWDYUAOMSS-LBPRGKRZSA-N
MW304.30 g/mol
LogP2.05
Rot. Bonds4

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

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate (PubChem CID 97424566) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
PubChem CID97424566
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O6/c1-9-7-13(18)15(20)16(22-9)12(8-14(19)21-2)10-3-5-11(17)6-4-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m0/s1
InChIKeyWQOVRWDYUAOMSS-LBPRGKRZSA-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 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
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-(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 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461
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-(2,3,4-trifluorophenyl)propanoate
CID 71706490
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 71826838

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate (CID 97424566) is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WQOVRWDYUAOMSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16O6/c1-9-7-13(18)15(20)16(22-9)12(8-14(19)21-2)10-3-5-11(17)6-4-10/h3-7,12,17,20H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate?
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-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 (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 97424566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).