[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate

C37H43N3O13S2 — CID 169305786

IUPAC[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C37H43N3O13S2/c1-8-13-38-35(44)39(37(46)40(36(38)45)19-28(42)21-53-34(43)26-9-11-29(12-10-26)54(7,47)48)18-27(41)20-52-33-24(4)16-31(17-25(33)5)55(49,50)30-14-22(2)32(51-6)23(3)15-30/h8-12,14-17,27-28,41-42H,1,13,18-21H2,2-7H3
InChIKeyOECKXGLVTXMTIU-UHFFFAOYSA-N
MW801.89 g/mol
LogP1.49
Rot. Bonds16

About [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate

[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate (PubChem CID 169305786) has the molecular formula C37H43N3O13S2 and a molecular weight of 801.89 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate
PubChem CID169305786
Molecular FormulaC37H43N3O13S2
Molecular Weight801.89 g/mol
Exact Mass801.22
IUPAC Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C37H43N3O13S2/c1-8-13-38-35(44)39(37(46)40(36(38)45)19-28(42)21-53-34(43)26-9-11-29(12-10-26)54(7,47)48)18-27(41)20-52-33-24(4)16-31(17-25(33)5)55(49,50)30-14-22(2)32(51-6)23(3)15-30/h8-12,14-17,27-28,41-42H,1,13,18-21H2,2-7H3
InChIKeyOECKXGLVTXMTIU-UHFFFAOYSA-N
XLogP1.49
TPSA219.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.89
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate (CID 169305786) is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate is C=CCn1c(=O)n(CC(O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O.
What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate?
The InChIKey is OECKXGLVTXMTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O13S2/c1-8-13-38-35(44)39(37(46)40(36(38)45)19-28(42)21-53-34(43)26-9-11-29(12-10-26)54(7,47)48)18-27(41)20-52-33-24(4)16-31(17-25(33)5)55(49,50)30-14-22(2)32(51-6)23(3)15-30/h8-12,14-17,27-28,41-42H,1,13,18-21H2,2-7H3.
What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate?
[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate has a molecular weight of 801.89 g/mol, XLogP of 1.49, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 169305786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).