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

C24H28O9S — CID 67102457

IUPAC2-acetyloxy-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(OC(C)=O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H28O9S/c1-15(25)33-23(24(26)27)11-17-10-16(6-7-20(17)30-3)14-34(28)9-8-19-21(31-4)12-18(29-2)13-22(19)32-5/h6-10,12-13,23H,11,14H2,1-5H3,(H,26,27)/b9-8+
InChIKeyBDEFAWAYZQPHCC-CMDGGOBGSA-N
MW492.55 g/mol
LogP3.20
Rot. Bonds12

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

2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid (PubChem CID 67102457) has the molecular formula C24H28O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
PubChem CID67102457
Molecular FormulaC24H28O9S
Molecular Weight492.55 g/mol
Exact Mass492.15
IUPAC Name2-acetyloxy-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(OC(C)=O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H28O9S/c1-15(25)33-23(24(26)27)11-17-10-16(6-7-20(17)30-3)14-34(28)9-8-19-21(31-4)12-18(29-2)13-22(19)32-5/h6-10,12-13,23H,11,14H2,1-5H3,(H,26,27)/b9-8+
InChIKeyBDEFAWAYZQPHCC-CMDGGOBGSA-N
XLogP3.20
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
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] trifluoromethanesulfonate
CID 87269860
[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-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 69119902

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid (CID 67102457) is 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-acetyloxy-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(OC(C)=O)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
The InChIKey is BDEFAWAYZQPHCC-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28O9S/c1-15(25)33-23(24(26)27)11-17-10-16(6-7-20(17)30-3)14-34(28)9-8-19-21(31-4)12-18(29-2)13-22(19)32-5/h6-10,12-13,23H,11,14H2,1-5H3,(H,26,27)/b9-8+.
What are the key properties of 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid?
2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 67102457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).