2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid

C22H26O8S — CID 67102581

IUPAC2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(CC(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26O8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)7-8-31(26)13-14-5-6-19(28-2)15(9-14)10-18(23)22(24)25/h5-9,11-12,18,23H,10,13H2,1-4H3,(H,24,25)/b8-7+
InChIKeyKDPOUFTXGYBMHA-BQYQJAHWSA-N
MW450.51 g/mol
LogP2.63
Rot. Bonds11

About 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid

2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid (PubChem CID 67102581) has the molecular formula C22H26O8S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
PubChem CID67102581
Molecular FormulaC22H26O8S
Molecular Weight450.51 g/mol
Exact Mass450.13
IUPAC Name2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(CC(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26O8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)7-8-31(26)13-14-5-6-19(28-2)15(9-14)10-18(23)22(24)25/h5-9,11-12,18,23H,10,13H2,1-4H3,(H,24,25)/b8-7+
InChIKeyKDPOUFTXGYBMHA-BQYQJAHWSA-N
XLogP2.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102457
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid (CID 67102581) is 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(CC(O)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The InChIKey is KDPOUFTXGYBMHA-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H26O8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)7-8-31(26)13-14-5-6-19(28-2)15(9-14)10-18(23)22(24)25/h5-9,11-12,18,23H,10,13H2,1-4H3,(H,24,25)/b8-7+.
What are the key properties of 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid has a molecular weight of 450.51 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 67102581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).