5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid

C27H22O12 — CID 170409290

IUPAC5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
SMILESCC(C)C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
InChIInChI=1S/C27H22O12/c1-13(2)27(34)37-14(11-35-17-5-3-7-19-23(17)15(28)9-21(38-19)25(30)31)12-36-18-6-4-8-20-24(18)16(29)10-22(39-20)26(32)33/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKNXXFZGIGFPMGG-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.32
Rot. Bonds10

About 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170409290) has the molecular formula C27H22O12 and a molecular weight of 538.46 g/mol. Its IUPAC name is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
PubChem CID170409290
Molecular FormulaC27H22O12
Molecular Weight538.46 g/mol
Exact Mass538.11
IUPAC Name5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
SMILESCC(C)C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
InChIInChI=1S/C27H22O12/c1-13(2)27(34)37-14(11-35-17-5-3-7-19-23(17)15(28)9-21(38-19)25(30)31)12-36-18-6-4-8-20-24(18)16(29)10-22(39-20)26(32)33/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKNXXFZGIGFPMGG-UHFFFAOYSA-N
XLogP3.32
TPSA179.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid (CID 170409290) is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid is CC(C)C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12.
What is the InChIKey of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is KNXXFZGIGFPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O12/c1-13(2)27(34)37-14(11-35-17-5-3-7-19-23(17)15(28)9-21(38-19)25(30)31)12-36-18-6-4-8-20-24(18)16(29)10-22(39-20)26(32)33/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid?
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 538.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170409290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).