(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O10 — CID 162915129

IUPAC(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(C3=CCc4c(O)cc(O)cc4O3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-3-12(16)24)14-4-2-11-13(25)6-10(23)7-15(11)29-14/h1,3-7,17-28H,2,8H2/t17-,18-,19+,20-,21-/m1/s1
InChIKeyLEYVKBSXLJXVAZ-YMQHIKHWSA-N
MW434.40 g/mol
LogP-0.04
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162915129) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162915129
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(C3=CCc4c(O)cc(O)cc4O3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-3-12(16)24)14-4-2-11-13(25)6-10(23)7-15(11)29-14/h1,3-7,17-28H,2,8H2/t17-,18-,19+,20-,21-/m1/s1
InChIKeyLEYVKBSXLJXVAZ-YMQHIKHWSA-N
XLogP-0.04
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102148660
(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162909121
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 154812426
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 25101248
(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 122371972
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 122371971
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
(2S,3S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175675687

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162915129) is (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cc(C3=CCc4c(O)cc(O)cc4O3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LEYVKBSXLJXVAZ-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-3-12(16)24)14-4-2-11-13(25)6-10(23)7-15(11)29-14/h1,3-7,17-28H,2,8H2/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.40 g/mol, XLogP of -0.04, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162915129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).