10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid

C21H12O9 — CID 154634335

IUPAC10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid
SMILESCOc1cccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)c1
InChIInChI=1S/C21H12O9/c1-28-12-4-2-3-9(6-12)15-16-10(7-13(18(22)23)20(26)29-16)5-11-8-14(19(24)25)21(27)30-17(11)15/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyPCGUVDQXYAPRJC-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.97
Rot. Bonds4

About 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid

10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid (PubChem CID 154634335) has the molecular formula C21H12O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid.

Molecular Properties

Compound Name10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid
PubChem CID154634335
Molecular FormulaC21H12O9
Molecular Weight408.32 g/mol
Exact Mass408.05
IUPAC Name10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid
SMILESCOc1cccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)c1
InChIInChI=1S/C21H12O9/c1-28-12-4-2-3-9(6-12)15-16-10(7-13(18(22)23)20(26)29-16)5-11-8-14(19(24)25)21(27)30-17(11)15/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyPCGUVDQXYAPRJC-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid?
The IUPAC name of 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid (CID 154634335) is 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid.
What is the SMILES notation for 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid?
The canonical SMILES for 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid is COc1cccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)c1.
What is the InChIKey of 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid?
The InChIKey is PCGUVDQXYAPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O9/c1-28-12-4-2-3-9(6-12)15-16-10(7-13(18(22)23)20(26)29-16)5-11-8-14(19(24)25)21(27)30-17(11)15/h2-8H,1H3,(H,22,23)(H,24,25).
What are the key properties of 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid?
10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-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 10-(3-methoxyphenyl)-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylic acid is sourced from PubChem (CID 154634335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).