(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol

C18H21NO5 — CID 58843539

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO5/c20-10-14-15(21)16(22)17(23)18(24-14)12-5-3-4-11(8-12)9-13-6-1-2-7-19-13/h1-8,14-18,20-23H,9-10H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeySFMLMXKPUWXMMH-SFFUCWETSA-N
MW331.37 g/mol
LogP0.19
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol (PubChem CID 58843539) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol
PubChem CID58843539
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO5/c20-10-14-15(21)16(22)17(23)18(24-14)12-5-3-4-11(8-12)9-13-6-1-2-7-19-13/h1-8,14-18,20-23H,9-10H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeySFMLMXKPUWXMMH-SFFUCWETSA-N
XLogP0.19
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-(4-chloro-3-((6-(pyridin-3-yl)pyridazin-3-yl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46889732
(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843499
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-3-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411079
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(5-phenyl-2-pyridinyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411080
(2R,3R,4R,5S)-1-[5-[[4-(2-fluoro-4-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411081
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyridin-4-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719916
(2R,3R,4R,5S)-1-[5-[[4-(6-fluoro-3-pyridinyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719918
(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130409062
(1S)-1-phenyl-2-(pyridin-2-yl)ethan-1-ol
CID 11310145
(5-Phenyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 3241242
[6,8,9-Trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 3743674
(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-1H-pyrrol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70695943

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol (CID 58843539) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is SFMLMXKPUWXMMH-SFFUCWETSA-N. The full InChI is InChI=1S/C18H21NO5/c20-10-14-15(21)16(22)17(23)18(24-14)12-5-3-4-11(8-12)9-13-6-1-2-7-19-13/h1-8,14-18,20-23H,9-10H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 331.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyridin-2-ylmethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).