2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol

C21H22O11 — CID 163171247

IUPAC2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(C3Oc4cc(O)cc(O)c4C=C3O)cc2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-29H,7H2/t16-,17+,18-,19-,20?,21+/m1/s1
InChIKeyVLQLTEVAXAYPPC-XLSXTYDTSA-N
MW450.40 g/mol
LogP0.01
Rot. Bonds4

About 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol

2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol (PubChem CID 163171247) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol
PubChem CID163171247
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(C3Oc4cc(O)cc(O)c4C=C3O)cc2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-29H,7H2/t16-,17+,18-,19-,20?,21+/m1/s1
InChIKeyVLQLTEVAXAYPPC-XLSXTYDTSA-N
XLogP0.01
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.40
LogP ≤ 50.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163172216
(3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163172207
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-2H-chromene-5,7-diol
CID 163117610
(2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163117174
(2S,3R,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163118535
2-[2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163134592
(2S,3R,4S,5R,6R)-2-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163182127
2-[[5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163155790
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163164744
(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23258742
(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163138500
2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 163172590

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol?
The IUPAC name of 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol (CID 163171247) is 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol.
What is the SMILES notation for 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol?
The canonical SMILES for 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol is OC[C@H]1O[C@H](Oc2ccc(C3Oc4cc(O)cc(O)c4C=C3O)cc2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol?
The InChIKey is VLQLTEVAXAYPPC-XLSXTYDTSA-N. The full InChI is InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-29H,7H2/t16-,17+,18-,19-,20?,21+/m1/s1.
What are the key properties of 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol?
2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol has a molecular weight of 450.40 g/mol, XLogP of 0.01, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163171247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).