(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

C24H24O13 — CID 154699789

IUPAC(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
SMILESCOc1cc(-c2oc3cc(O)ccc3c(=O)c2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1
InChIKeyMGPJRQXFVAPOKA-HKBOJXCQSA-N
MW520.44 g/mol
LogP0.46
Rot. Bonds7

About (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

(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 (PubChem CID 154699789) has the molecular formula C24H24O13 and a molecular weight of 520.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154699789
Molecular FormulaC24H24O13
Molecular Weight520.44 g/mol
Exact Mass520.12
IUPAC Name(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
SMILESCOc1cc(-c2oc3cc(O)ccc3c(=O)c2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1
InChIKeyMGPJRQXFVAPOKA-HKBOJXCQSA-N
XLogP0.46
TPSA194.58 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
CID 131838284
(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
6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154700123
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699969
(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
3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 6250403
(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162959707
(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124708186
(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
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2oc3cc(O)ccc3c(=O)c2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is MGPJRQXFVAPOKA-HKBOJXCQSA-N. The full InChI is InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.44 g/mol, XLogP of 0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154699789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).