5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid

C23H16O11 — CID 51380894

IUPAC5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1
InChIInChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/t11-/m0/s1
InChIKeyFSINDHDHRQZTPH-NSHDSACASA-N
MW468.37 g/mol
LogP2.11
Rot. Bonds8

About 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid

5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 51380894) has the molecular formula C23H16O11 and a molecular weight of 468.37 g/mol. Its IUPAC name is 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
PubChem CID51380894
Molecular FormulaC23H16O11
Molecular Weight468.37 g/mol
Exact Mass468.07
IUPAC Name5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1
InChIInChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/t11-/m0/s1
InChIKeyFSINDHDHRQZTPH-NSHDSACASA-N
XLogP2.11
TPSA173.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid with MolForge

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Related Compounds

sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
CID 53249579
CID 53249579
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732
8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid
CID 143418157
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid (CID 51380894) is 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1.
What is the InChIKey of 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is FSINDHDHRQZTPH-NSHDSACASA-N. The full InChI is InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/t11-/m0/s1.
What are the key properties of 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid?
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 468.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 51380894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).