5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid

C23H20O9 — CID 54187930

IUPAC5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid
SMILESO=C(O)C1=CC=C2C(OCC(O)COC3=CC=CC4OC(C(=O)O)=CC=C34)=CC=CC2O1
InChIInChI=1S/C23H20O9/c24-13(11-29-16-3-1-5-18-14(16)7-9-20(31-18)22(25)26)12-30-17-4-2-6-19-15(17)8-10-21(32-19)23(27)28/h1-10,13,18-19,24H,11-12H2,(H,25,26)(H,27,28)
InChIKeyPGKOYXMLNSITPI-UHFFFAOYSA-N
MW440.40 g/mol
LogP1.88
Rot. Bonds8

About 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid

5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid (PubChem CID 54187930) has the molecular formula C23H20O9 and a molecular weight of 440.40 g/mol. Its IUPAC name is 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid
PubChem CID54187930
Molecular FormulaC23H20O9
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Name5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid
SMILESO=C(O)C1=CC=C2C(OCC(O)COC3=CC=CC4OC(C(=O)O)=CC=C34)=CC=CC2O1
InChIInChI=1S/C23H20O9/c24-13(11-29-16-3-1-5-18-14(16)7-9-20(31-18)22(25)26)12-30-17-4-2-6-19-15(17)8-10-21(32-19)23(27)28/h1-10,13,18-19,24H,11-12H2,(H,25,26)(H,27,28)
InChIKeyPGKOYXMLNSITPI-UHFFFAOYSA-N
XLogP1.88
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid (CID 54187930) is 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid is O=C(O)C1=CC=C2C(OCC(O)COC3=CC=CC4OC(C(=O)O)=CC=C34)=CC=CC2O1.
What is the InChIKey of 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid?
The InChIKey is PGKOYXMLNSITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O9/c24-13(11-29-16-3-1-5-18-14(16)7-9-20(31-18)22(25)26)12-30-17-4-2-6-19-15(17)8-10-21(32-19)23(27)28/h1-10,13,18-19,24H,11-12H2,(H,25,26)(H,27,28).
What are the key properties of 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid?
5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid has a molecular weight of 440.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid is sourced from PubChem (CID 54187930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).