2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid

C26H26O6S — CID 142845195

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid (PubChem CID 142845195) has the molecular formula C26H26O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid
• PubChem CID: 142845195
• Molecular Formula: C26H26O6S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid
• SMILES: C/C=C/C=C(\S)C1=C(C(=O)O)C(c2ccc3c(c2)OCCO3)Oc2ccc(OC(C)C)cc21
• InChI: InChI=1S/C26H26O6S/c1-4-5-6-22(33)23-18-14-17(31-15(2)3)8-10-19(18)32-25(24(23)26(27)28)16-7-9-20-21(13-16)30-12-11-29-20/h4-10,13-15,25,33H,11-12H2,1-3H3,(H,27,28)/b5-4+,22-6-
• InChIKey: DHYHKSSMSPSVNI-BIGLCZKVSA-N
• XLogP: 5.61
• TPSA: 74.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid (CID 142845195) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid is C/C=C/C=C(\S)C1=C(C(=O)O)C(c2ccc3c(c2)OCCO3)Oc2ccc(OC(C)C)cc21.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid?

The InChIKey is DHYHKSSMSPSVNI-BIGLCZKVSA-N. The full InChI is InChI=1S/C26H26O6S/c1-4-5-6-22(33)23-18-14-17(31-15(2)3)8-10-19(18)32-25(24(23)26(27)28)16-7-9-20-21(13-16)30-12-11-29-20/h4-10,13-15,25,33H,11-12H2,1-3H3,(H,27,28)/b5-4+,22-6-.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid?

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).