(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

C22H24O11 — CID 163118535

IUPAC(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
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C22H24O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-29H,8H2,1H3/t17-,18-,19-,20-,21?,22-/m1/s1
InChIKeyARUPBHBQTBPTOH-RPVYJRQVSA-N
MW464.42 g/mol
LogP0.10
Rot. Bonds5

About (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

(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 (PubChem CID 163118535) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163118535
Molecular FormulaC22H24O11
Molecular Weight464.42 g/mol
Exact Mass464.13
IUPAC Name(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
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C22H24O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-29H,8H2,1H3/t17-,18-,19-,20-,21?,22-/m1/s1
InChIKeyARUPBHBQTBPTOH-RPVYJRQVSA-N
XLogP0.10
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.42
LogP ≤ 50.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (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 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
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 102487280
2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163130032
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,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163160012
(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
CID 163154010
(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
[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163179642
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (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?
The InChIKey is ARUPBHBQTBPTOH-RPVYJRQVSA-N. The full InChI is InChI=1S/C22H24O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-29H,8H2,1H3/t17-,18-,19-,20-,21?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163118535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).