(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25NO5 — CID 58843499

IUPAC(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIInChI=1S/C20H25NO5/c1-2-12-6-8-13(9-7-12)10-14-4-3-5-15(21-14)20-19(25)18(24)17(23)16(11-22)26-20/h3-9,16-20,22-25H,2,10-11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyMNYPIKHXJLAXFI-OBKDMQGPSA-N
MW359.42 g/mol
LogP0.75
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843499) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843499
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIInChI=1S/C20H25NO5/c1-2-12-6-8-13(9-7-12)10-14-4-3-5-15(21-14)20-19(25)18(24)17(23)16(11-22)26-20/h3-9,16-20,22-25H,2,10-11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyMNYPIKHXJLAXFI-OBKDMQGPSA-N
XLogP0.75
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843499) is (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MNYPIKHXJLAXFI-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H25NO5/c1-2-12-6-8-13(9-7-12)10-14-4-3-5-15(21-14)20-19(25)18(24)17(23)16(11-22)26-20/h3-9,16-20,22-25H,2,10-11H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 359.42 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[6-[(4-ethylphenyl)methyl]-2-pyridinyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).