5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one

C20H18O10 — CID 162973817

IUPAC5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H18O10/c21-9-4-11(23)17-12(24)6-14(29-16(17)5-9)8-1-2-10(22)15(3-8)30-20-19(27)18(26)13(25)7-28-20/h1-6,13,18-23,25-27H,7H2/t13-,18+,19+,20-/m0/s1
InChIKeyZUMPYZVELBOZDM-HAEOHBJNSA-N
MW418.35 g/mol
LogP0.39
Rot. Bonds3

About 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one

5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162973817) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID162973817
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H18O10/c21-9-4-11(23)17-12(24)6-14(29-16(17)5-9)8-1-2-10(22)15(3-8)30-20-19(27)18(26)13(25)7-28-20/h1-6,13,18-23,25-27H,7H2/t13-,18+,19+,20-/m0/s1
InChIKeyZUMPYZVELBOZDM-HAEOHBJNSA-N
XLogP0.39
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162981007
2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162903938
5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 122211341
(2R,3R,4R,5R,6S)-6-[2-[(2S,3R,4S,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162850053
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 101429691
4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
CID 74977668
5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162900879
2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxychromen-4-one
CID 59991321
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 98769514
5,7-dihydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]chromen-4-one
CID 71314865

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one (CID 162973817) is 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one is O=c1cc(-c2ccc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is ZUMPYZVELBOZDM-HAEOHBJNSA-N. The full InChI is InChI=1S/C20H18O10/c21-9-4-11(23)17-12(24)6-14(29-16(17)5-9)8-1-2-10(22)15(3-8)30-20-19(27)18(26)13(25)7-28-20/h1-6,13,18-23,25-27H,7H2/t13-,18+,19+,20-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 418.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162973817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).