2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid

C23H16O8 — CID 175358627

IUPAC2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESCC(C)c1ccc(-c2c(C(=O)O)c(=O)oc3ccc4cc(C(=O)O)c(=O)oc4c23)cc1
InChIInChI=1S/C23H16O8/c1-10(2)11-3-5-12(6-4-11)16-17-15(30-23(29)18(16)21(26)27)8-7-13-9-14(20(24)25)22(28)31-19(13)17/h3-10H,1-2H3,(H,24,25)(H,26,27)
InChIKeyNBEPCMBLLAVOPB-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.09
Rot. Bonds4

About 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid

2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid (PubChem CID 175358627) has the molecular formula C23H16O8 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid
PubChem CID175358627
Molecular FormulaC23H16O8
Molecular Weight420.37 g/mol
Exact Mass420.08
IUPAC Name2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESCC(C)c1ccc(-c2c(C(=O)O)c(=O)oc3ccc4cc(C(=O)O)c(=O)oc4c23)cc1
InChIInChI=1S/C23H16O8/c1-10(2)11-3-5-12(6-4-11)16-17-15(30-23(29)18(16)21(26)27)8-7-13-9-14(20(24)25)22(28)31-19(13)17/h3-10H,1-2H3,(H,24,25)(H,26,27)
InChIKeyNBEPCMBLLAVOPB-UHFFFAOYSA-N
XLogP4.09
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The IUPAC name of 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid (CID 175358627) is 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid.
What is the SMILES notation for 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The canonical SMILES for 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid is CC(C)c1ccc(-c2c(C(=O)O)c(=O)oc3ccc4cc(C(=O)O)c(=O)oc4c23)cc1.
What is the InChIKey of 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The InChIKey is NBEPCMBLLAVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O8/c1-10(2)11-3-5-12(6-4-11)16-17-15(30-23(29)18(16)21(26)27)8-7-13-9-14(20(24)25)22(28)31-19(13)17/h3-10H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid?
2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid has a molecular weight of 420.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid is sourced from PubChem (CID 175358627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).