5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one

C14H16O9 — CID 73352637

IUPAC5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C14H16O9/c15-3-8-10(17)11(18)12(19)14(23-8)22-7-2-6(16)1-5-4-21-13(20)9(5)7/h1-2,8,10-12,14-19H,3-4H2/t8-,10-,11+,12-,14-/m1/s1
InChIKeyKHTXZIRYBLAGFP-RRZLQCMWSA-N
MW328.27 g/mol
LogP-1.76
Rot. Bonds3

About 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one

5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one (PubChem CID 73352637) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
PubChem CID73352637
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C14H16O9/c15-3-8-10(17)11(18)12(19)14(23-8)22-7-2-6(16)1-5-4-21-13(20)9(5)7/h1-2,8,10-12,14-19H,3-4H2/t8-,10-,11+,12-,14-/m1/s1
InChIKeyKHTXZIRYBLAGFP-RRZLQCMWSA-N
XLogP-1.76
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 162858174
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
CID 73212478
7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione
CID 163190573
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(5S)-15-hydroxy-5-methyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 162999158
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51693292
(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
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
7-hydroxy-10-phenyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one
CID 162980606
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163071609
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one?
The IUPAC name of 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one (CID 73352637) is 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one?
The canonical SMILES for 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one is O=C1OCc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21.
What is the InChIKey of 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one?
The InChIKey is KHTXZIRYBLAGFP-RRZLQCMWSA-N. The full InChI is InChI=1S/C14H16O9/c15-3-8-10(17)11(18)12(19)14(23-8)22-7-2-6(16)1-5-4-21-13(20)9(5)7/h1-2,8,10-12,14-19H,3-4H2/t8-,10-,11+,12-,14-/m1/s1.
What are the key properties of 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one?
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one has a molecular weight of 328.27 g/mol, XLogP of -1.76, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 73352637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).