1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one

C19H22O8S — CID 10716489

IUPAC1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H22O8S/c20-9-14-16(23)17(24)18(25)19(27-14)26-13-5-1-4-11(21)15(13)12(22)7-6-10-3-2-8-28-10/h1-5,8,14,16-21,23-25H,6-7,9H2/t14-,16-,17+,18-,19-/m1/s1
InChIKeyLIWMMHIHEPPUNJ-IQZDNPOKSA-N
MW410.44 g/mol
LogP0.45
Rot. Bonds7

About 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one

1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one (PubChem CID 10716489) has the molecular formula C19H22O8S and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
PubChem CID10716489
Molecular FormulaC19H22O8S
Molecular Weight410.44 g/mol
Exact Mass410.10
IUPAC Name1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H22O8S/c20-9-14-16(23)17(24)18(25)19(27-14)26-13-5-1-4-11(21)15(13)12(22)7-6-10-3-2-8-28-10/h1-5,8,14,16-21,23-25H,6-7,9H2/t14-,16-,17+,18-,19-/m1/s1
InChIKeyLIWMMHIHEPPUNJ-IQZDNPOKSA-N
XLogP0.45
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

3-(1-benzothiophen-5-yl)-1-[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyphenyl]propan-1-one
CID 18666457
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 156602808
2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 59056011
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one (CID 10716489) is 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is LIWMMHIHEPPUNJ-IQZDNPOKSA-N. The full InChI is InChI=1S/C19H22O8S/c20-9-14-16(23)17(24)18(25)19(27-14)26-13-5-1-4-11(21)15(13)12(22)7-6-10-3-2-8-28-10/h1-5,8,14,16-21,23-25H,6-7,9H2/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one?
1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 410.44 g/mol, XLogP of 0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 10716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).