4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid

C22H16O9 — CID 162983898

IUPAC4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@H]3O)ccc2O)c1
InChIInChI=1S/C22H16O9/c23-11-7-16(26)18-17(8-11)31-21(20(28)19(18)27)9-1-3-14(24)12(5-9)13-6-10(22(29)30)2-4-15(13)25/h1-8,20-21,23-26,28H,(H,29,30)/t20-,21+/m1/s1
InChIKeyHPQHGBFQHWMBIV-RTWAWAEBSA-N
MW424.36 g/mol
LogP2.55
Rot. Bonds3

About 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid

4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid (PubChem CID 162983898) has the molecular formula C22H16O9 and a molecular weight of 424.36 g/mol. Its IUPAC name is 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid
PubChem CID162983898
Molecular FormulaC22H16O9
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Name4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@H]3O)ccc2O)c1
InChIInChI=1S/C22H16O9/c23-11-7-16(26)18-17(8-11)31-21(20(28)19(18)27)9-1-3-14(24)12(5-9)13-6-10(22(29)30)2-4-15(13)25/h1-8,20-21,23-26,28H,(H,29,30)/t20-,21+/m1/s1
InChIKeyHPQHGBFQHWMBIV-RTWAWAEBSA-N
XLogP2.55
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
CID 25200369
2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 122204658
(2R,3R)-8-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 142844762
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162955463
(2S,3S)-3,5,7-trihydroxy-2-[(2R,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
CID 124708402
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid (CID 162983898) is 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@H]3O)ccc2O)c1.
What is the InChIKey of 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid?
The InChIKey is HPQHGBFQHWMBIV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H16O9/c23-11-7-16(26)18-17(8-11)31-21(20(28)19(18)27)9-1-3-14(24)12(5-9)13-6-10(22(29)30)2-4-15(13)25/h1-8,20-21,23-26,28H,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid?
4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid has a molecular weight of 424.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 162983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).