2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate

C24H20O14S2 — CID 74342457

About 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate

2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate (PubChem CID 74342457) has the molecular formula C24H20O14S2 and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate
• PubChem CID: 74342457
• Molecular Formula: C24H20O14S2
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.03
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate
• SMILES: O=S(=O)(O)OC=Cc1ccc(OC2Oc3cc(C=COS(=O)(=O)O)ccc3OC2c2ccc(O)c(O)c2)c(O)c1
• InChI: InChI=1S/C24H20O14S2/c25-17-4-3-16(13-18(17)26)23-24(37-20-5-1-14(11-19(20)27)7-9-34-39(28,29)30)38-22-12-15(2-6-21(22)36-23)8-10-35-40(31,32)33/h1-13,23-27H,(H,28,29,30)(H,31,32,33)
• InChIKey: CWEROGPFFUKOGE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate?

The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate (CID 74342457) is 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate.

What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate?

The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate is O=S(=O)(O)OC=Cc1ccc(OC2Oc3cc(C=COS(=O)(=O)O)ccc3OC2c2ccc(O)c(O)c2)c(O)c1.

What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate?

The InChIKey is CWEROGPFFUKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O14S2/c25-17-4-3-16(13-18(17)26)23-24(37-20-5-1-14(11-19(20)27)7-9-34-39(28,29)30)38-22-12-15(2-6-21(22)36-23)8-10-35-40(31,32)33/h1-13,23-27H,(H,28,29,30)(H,31,32,33).

What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate?

2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate has a molecular weight of 596.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate is sourced from PubChem (CID 74342457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).