6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid

C21H12O9 — CID 154634337

IUPAC6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESCOc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c1
InChIInChI=1S/C21H12O9/c1-28-11-4-2-3-9(5-11)12-6-10-7-14(18(22)23)20(26)29-16(10)13-8-15(19(24)25)21(27)30-17(12)13/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyGMSQXARDKZODQS-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.97
Rot. Bonds4

About 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid

6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid (PubChem CID 154634337) has the molecular formula C21H12O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
PubChem CID154634337
Molecular FormulaC21H12O9
Molecular Weight408.32 g/mol
Exact Mass408.05
IUPAC Name6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESCOc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c1
InChIInChI=1S/C21H12O9/c1-28-11-4-2-3-9(5-11)12-6-10-7-14(18(22)23)20(26)29-16(10)13-8-15(19(24)25)21(27)30-17(12)13/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyGMSQXARDKZODQS-UHFFFAOYSA-N
XLogP2.97
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.97
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 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The IUPAC name of 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid (CID 154634337) is 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid.
What is the SMILES notation for 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The canonical SMILES for 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid is COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The InChIKey is GMSQXARDKZODQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O9/c1-28-11-4-2-3-9(5-11)12-6-10-7-14(18(22)23)20(26)29-16(10)13-8-15(19(24)25)21(27)30-17(12)13/h2-8H,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid has a molecular weight of 408.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid is sourced from PubChem (CID 154634337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).