(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H19NO11 — CID 162791546

IUPAC(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(=O)c1oc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C22H19NO11/c23-20(29)18-13(8-1-3-9(24)4-2-8)14(25)11-6-5-10(7-12(11)33-18)32-22-17(28)15(26)16(27)19(34-22)21(30)31/h1-7,15-17,19,22,24,26-28H,(H2,23,29)(H,30,31)/t15-,16-,17+,19-,22-/m0/s1
InChIKeyDLSFHBJAYPMXRF-URORMGJRSA-N
MW473.39 g/mol
LogP-0.46
Rot. Bonds5

About (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162791546) has the molecular formula C22H19NO11 and a molecular weight of 473.39 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162791546
Molecular FormulaC22H19NO11
Molecular Weight473.39 g/mol
Exact Mass473.10
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(=O)c1oc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C22H19NO11/c23-20(29)18-13(8-1-3-9(24)4-2-8)14(25)11-6-5-10(7-12(11)33-18)32-22-17(28)15(26)16(27)19(34-22)21(30)31/h1-7,15-17,19,22,24,26-28H,(H2,23,29)(H,30,31)/t15-,16-,17+,19-,22-/m0/s1
InChIKeyDLSFHBJAYPMXRF-URORMGJRSA-N
XLogP-0.46
TPSA209.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162966763
(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)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
CID 163066151
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
CID 131838284
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 24721579
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 118026675
(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
CID 131873728
CID 131873728
6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 162794317
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid
CID 162817898

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162791546) is (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(=O)c1oc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc(O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DLSFHBJAYPMXRF-URORMGJRSA-N. The full InChI is InChI=1S/C22H19NO11/c23-20(29)18-13(8-1-3-9(24)4-2-8)14(25)11-6-5-10(7-12(11)33-18)32-22-17(28)15(26)16(27)19(34-22)21(30)31/h1-7,15-17,19,22,24,26-28H,(H2,23,29)(H,30,31)/t15-,16-,17+,19-,22-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 473.39 g/mol, XLogP of -0.46, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162791546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).