2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C42H53N3O14S — CID 169305780

About 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 169305780) has the molecular formula C42H53N3O14S and a molecular weight of 855.96 g/mol. Its IUPAC name is 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• PubChem CID: 169305780
• Molecular Formula: C42H53N3O14S
• Molecular Weight: 855.96 g/mol
• Exact Mass: 855.32
• IUPAC Name: 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• SMILES: C=CCn1c(=O)n(CC(O)COC(=O)C2C3C=CC(C3)C2C(=O)OC(C)COC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
• InChI: InChI=1S/C42H53N3O14S/c1-9-12-43-40(50)44(18-30(46)21-57-37-25(4)15-33(16-26(37)5)60(53,54)32-13-23(2)36(56-8)24(3)14-32)42(52)45(41(43)51)19-31(47)22-58-38(48)34-28-10-11-29(17-28)35(34)39(49)59-27(6)20-55-7/h9-11,13-16,27-31,34-35,46-47H,1,12,17-22H2,2-8H3
• InChIKey: WJEGGBUWIQNZKR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 220.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.96
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The IUPAC name of 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 169305780) is 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

What is the SMILES notation for 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The canonical SMILES for 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is C=CCn1c(=O)n(CC(O)COC(=O)C2C3C=CC(C3)C2C(=O)OC(C)COC)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-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The InChIKey is WJEGGBUWIQNZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O14S/c1-9-12-43-40(50)44(18-30(46)21-57-37-25(4)15-33(16-26(37)5)60(53,54)32-13-23(2)36(56-8)24(3)14-32)42(52)45(41(43)51)19-31(47)22-58-38(48)34-28-10-11-29(17-28)35(34)39(49)59-27(6)20-55-7/h9-11,13-16,27-31,34-35,46-47H,1,12,17-22H2,2-8H3.

What are the key properties of 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 855.96 g/mol, XLogP of 1.79, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[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] 3-O-(1-methoxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 169305780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).