2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid

C18H8O8S — CID 154634324

IUPAC2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESO=C(O)c1cc2c(oc1=O)c(-c1cccs1)cc1cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C18H8O8S/c19-15(20)10-5-7-4-8(12-2-1-3-27-12)14-9(13(7)25-17(10)23)6-11(16(21)22)18(24)26-14/h1-6H,(H,19,20)(H,21,22)
InChIKeyWGKUZJVVULIQQP-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.02
Rot. Bonds3

About 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid

2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid (PubChem CID 154634324) has the molecular formula C18H8O8S and a molecular weight of 384.32 g/mol. Its IUPAC name is 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid
PubChem CID154634324
Molecular FormulaC18H8O8S
Molecular Weight384.32 g/mol
Exact Mass383.99
IUPAC Name2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESO=C(O)c1cc2c(oc1=O)c(-c1cccs1)cc1cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C18H8O8S/c19-15(20)10-5-7-4-8(12-2-1-3-27-12)14-9(13(7)25-17(10)23)6-11(16(21)22)18(24)26-14/h1-6H,(H,19,20)(H,21,22)
InChIKeyWGKUZJVVULIQQP-UHFFFAOYSA-N
XLogP3.02
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The IUPAC name of 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid (CID 154634324) is 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid.
What is the SMILES notation for 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The canonical SMILES for 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid is O=C(O)c1cc2c(oc1=O)c(-c1cccs1)cc1cc(C(=O)O)c(=O)oc12.
What is the InChIKey of 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The InChIKey is WGKUZJVVULIQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O8S/c19-15(20)10-5-7-4-8(12-2-1-3-27-12)14-9(13(7)25-17(10)23)6-11(16(21)22)18(24)26-14/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid?
2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid has a molecular weight of 384.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-6-thiophen-2-ylpyrano[2,3-f]chromene-3,9-dicarboxylic acid is sourced from PubChem (CID 154634324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).