[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate

C25H30O10S — CID 72968130

IUPAC[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)C(C)(C)OC(C)=O)c2)c(OC)c1
InChIInChI=1S/C25H30O10S/c1-16(26)35-25(2,3)24(27)34-23-12-17(8-9-20(23)31-5)15-36(28,29)11-10-19-21(32-6)13-18(30-4)14-22(19)33-7/h8-14H,15H2,1-7H3
InChIKeyZZZFXHCTPLVRDV-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.55
Rot. Bonds11

About [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate

[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate (PubChem CID 72968130) has the molecular formula C25H30O10S and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
PubChem CID72968130
Molecular FormulaC25H30O10S
Molecular Weight522.57 g/mol
Exact Mass522.16
IUPAC Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)C(C)(C)OC(C)=O)c2)c(OC)c1
InChIInChI=1S/C25H30O10S/c1-16(26)35-25(2,3)24(27)34-23-12-17(8-9-20(23)31-5)15-36(28,29)11-10-19-21(32-6)13-18(30-4)14-22(19)33-7/h8-14H,15H2,1-7H3
InChIKeyZZZFXHCTPLVRDV-UHFFFAOYSA-N
XLogP3.55
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
CID 87270144
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
2-hydroxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2-methylpropanamide
CID 10345049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 11364616
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate?
The IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate (CID 72968130) is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate.
What is the SMILES notation for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate?
The canonical SMILES for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate is COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)C(C)(C)OC(C)=O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate?
The InChIKey is ZZZFXHCTPLVRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O10S/c1-16(26)35-25(2,3)24(27)34-23-12-17(8-9-20(23)31-5)15-36(28,29)11-10-19-21(32-6)13-18(30-4)14-22(19)33-7/h8-14H,15H2,1-7H3.
What are the key properties of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate?
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate has a molecular weight of 522.57 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 72968130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).