[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate

C19H20O9 — CID 102148149

IUPAC[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESO=C(Oc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O9/c20-9-14-15(22)16(23)17(24)19(28-14)27-12-7-6-11(21)8-13(12)26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
InChIKeyKPTYVRJCZBSVSS-OGJJZOIMSA-N
MW392.36 g/mol
LogP-0.21
Rot. Bonds5

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

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate (PubChem CID 102148149) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Name[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
PubChem CID102148149
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Name[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESO=C(Oc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O9/c20-9-14-15(22)16(23)17(24)19(28-14)27-12-7-6-11(21)8-13(12)26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
InChIKeyKPTYVRJCZBSVSS-OGJJZOIMSA-N
XLogP-0.21
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 102340977
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The IUPAC name of [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate (CID 102148149) is [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate is O=C(Oc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The InChIKey is KPTYVRJCZBSVSS-OGJJZOIMSA-N. The full InChI is InChI=1S/C19H20O9/c20-9-14-15(22)16(23)17(24)19(28-14)27-12-7-6-11(21)8-13(12)26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate?
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate has a molecular weight of 392.36 g/mol, XLogP of -0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 102148149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).