(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

C21H24O10 — CID 162843435

IUPAC(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
SMILESO=C(c1ccc(O)cc1O)[C@H](Cc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15-,16+,18+,19-,20+,21+/m0/s1
InChIKeyGATJXNOZPSWBQU-QVXYZCAPSA-N
MW436.41 g/mol
LogP-0.59
Rot. Bonds7

About (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one (PubChem CID 162843435) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
PubChem CID162843435
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
SMILESO=C(c1ccc(O)cc1O)[C@H](Cc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15-,16+,18+,19-,20+,21+/m0/s1
InChIKeyGATJXNOZPSWBQU-QVXYZCAPSA-N
XLogP-0.59
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one with MolForge

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 45360327
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 91485925
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzoic acid
CID 66850653
1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163071768

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The IUPAC name of (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one (CID 162843435) is (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one.
What is the SMILES notation for (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The canonical SMILES for (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one is O=C(c1ccc(O)cc1O)[C@H](Cc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The InChIKey is GATJXNOZPSWBQU-QVXYZCAPSA-N. The full InChI is InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15-,16+,18+,19-,20+,21+/m0/s1.
What are the key properties of (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one has a molecular weight of 436.41 g/mol, XLogP of -0.59, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one is sourced from PubChem (CID 162843435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).