2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H24O10 — CID 162910111

IUPAC2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1cc([C@@H](O)Cc2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C23H24O10/c24-10-19-20(28)21(29)22(30)23(33-19)31-13-5-6-14-15(26)9-18(32-17(14)8-13)16(27)7-11-1-3-12(25)4-2-11/h1-6,8-9,16,19-25,27-30H,7,10H2/t16-,19+,20+,21-,22+,23-/m0/s1
InChIKeyCUDQEXGDYHNNAG-CMYXFABPSA-N
MW460.44 g/mol
LogP-0.05
Rot. Bonds6

About 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162910111) has the molecular formula C23H24O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162910111
Molecular FormulaC23H24O10
Molecular Weight460.44 g/mol
Exact Mass460.14
IUPAC Name2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1cc([C@@H](O)Cc2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C23H24O10/c24-10-19-20(28)21(29)22(30)23(33-19)31-13-5-6-14-15(26)9-18(32-17(14)8-13)16(27)7-11-1-3-12(25)4-2-11/h1-6,8-9,16,19-25,27-30H,7,10H2/t16-,19+,20+,21-,22+,23-/m0/s1
InChIKeyCUDQEXGDYHNNAG-CMYXFABPSA-N
XLogP-0.05
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
CID 159010341
2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5174121
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452
8-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46237234
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163093519
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162910111) is 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1cc([C@@H](O)Cc2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is CUDQEXGDYHNNAG-CMYXFABPSA-N. The full InChI is InChI=1S/C23H24O10/c24-10-19-20(28)21(29)22(30)23(33-19)31-13-5-6-14-15(26)9-18(32-17(14)8-13)16(27)7-11-1-3-12(25)4-2-11/h1-6,8-9,16,19-25,27-30H,7,10H2/t16-,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 460.44 g/mol, XLogP of -0.05, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).