8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O10 — CID 10224737

IUPAC8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H20O10/c22-7-14-16(25)18(27)19(28)21(31-14)30-13-6-5-11-15(24)12(8-29-20(11)17(13)26)9-1-3-10(23)4-2-9/h1-6,8,14,16,18-19,21-23,25-28H,7H2/t14-,16+,18+,19-,21-/m1/s1
InChIKeyNSGPGYOIPKFBAG-ZFIVIKDTSA-N
MW432.38 g/mol
LogP0.05
Rot. Bonds4

About 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 10224737) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID10224737
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H20O10/c22-7-14-16(25)18(27)19(28)21(31-14)30-13-6-5-11-15(24)12(8-29-20(11)17(13)26)9-1-3-10(23)4-2-9/h1-6,8,14,16,18-19,21-23,25-28H,7H2/t14-,16+,18+,19-,21-/m1/s1
InChIKeyNSGPGYOIPKFBAG-ZFIVIKDTSA-N
XLogP0.05
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(4-trimethylsilylphenyl)chromen-4-one
CID 24938328
7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one
CID 24938437
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162923949
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 162848184
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
CID 51353298
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
3-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 25320437
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124933264
8-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162911581
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 10224737) is 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(-c2ccc(O)cc2)coc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is NSGPGYOIPKFBAG-ZFIVIKDTSA-N. The full InChI is InChI=1S/C21H20O10/c22-7-14-16(25)18(27)19(28)21(31-14)30-13-6-5-11-15(24)12(8-29-20(11)17(13)26)9-1-3-10(23)4-2-9/h1-6,8,14,16,18-19,21-23,25-28H,7H2/t14-,16+,18+,19-,21-/m1/s1.
What are the key properties of 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.05, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 10224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).