(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid

C22H20O10 — CID 154700000

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cccc2oc(-c3ccccc3)c(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c12
InChIInChI=1S/C22H20O10/c1-29-11-8-5-9-12-13(11)14(23)19(18(30-12)10-6-3-2-4-7-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1
InChIKeyUQTKNLNNVVKVSC-XTLXVGOWSA-N
MW444.39 g/mol
LogP0.74
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid (PubChem CID 154700000) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
PubChem CID154700000
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cccc2oc(-c3ccccc3)c(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c12
InChIInChI=1S/C22H20O10/c1-29-11-8-5-9-12-13(11)14(23)19(18(30-12)10-6-3-2-4-7-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1
InChIKeyUQTKNLNNVVKVSC-XTLXVGOWSA-N
XLogP0.74
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154700123
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
CID 131838284
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid
CID 154699789
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 68651673
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 154699992
5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68734984
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102273825
(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163035029

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid (CID 154700000) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid is COc1cccc2oc(-c3ccccc3)c(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c12.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid?
The InChIKey is UQTKNLNNVVKVSC-XTLXVGOWSA-N. The full InChI is InChI=1S/C22H20O10/c1-29-11-8-5-9-12-13(11)14(23)19(18(30-12)10-6-3-2-4-7-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid has a molecular weight of 444.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154700000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).