2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid

C20H24O15S3 — CID 4564160

About 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid (PubChem CID 4564160) has the molecular formula C20H24O15S3 and a molecular weight of 600.60 g/mol. Its IUPAC name is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid.

Molecular Properties

• Compound Name: 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid
• PubChem CID: 4564160
• Molecular Formula: C20H24O15S3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.03
• IUPAC Name: 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)OCCOCCOc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1OCCOCCO2
• InChI: InChI=1S/C20H24O15S3/c21-36(22,23)14-1-2-15-16(11-14)33-8-4-31-6-10-35-18-13-20(38(27,28)29)19(37(24,25)26)12-17(18)34-9-5-30-3-7-32-15/h1-2,11-13H,3-10H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
• InChIKey: AXOGPRCAHMPSAU-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 218.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid?

The IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid (CID 4564160) is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid.

What is the SMILES notation for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid?

The canonical SMILES for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid is O=S(=O)(O)c1ccc2c(c1)OCCOCCOc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1OCCOCCO2.

What is the InChIKey of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid?

The InChIKey is AXOGPRCAHMPSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O15S3/c21-36(22,23)14-1-2-15-16(11-14)33-8-4-31-6-10-35-18-13-20(38(27,28)29)19(37(24,25)26)12-17(18)34-9-5-30-3-7-32-15/h1-2,11-13H,3-10H2,(H,21,22,23)(H,24,25,26)(H,27,28,29).

What are the key properties of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid?

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid has a molecular weight of 600.60 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid is sourced from PubChem (CID 4564160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).