(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol

C15H18N2O6 — CID 45273417

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
SMILESCc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1
InChIInChI=1S/C15H18N2O6/c1-7-2-4-8(5-3-7)14-16-17-15(23-14)13-12(21)11(20)10(19)9(6-18)22-13/h2-5,9-13,18-21H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyNBSJVFQTQYDVRB-UJPOAAIJSA-N
MW322.32 g/mol
LogP-0.44
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol (PubChem CID 45273417) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
PubChem CID45273417
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
SMILESCc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1
InChIInChI=1S/C15H18N2O6/c1-7-2-4-8(5-3-7)14-16-17-15(23-14)13-12(21)11(20)10(19)9(6-18)22-13/h2-5,9-13,18-21H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyNBSJVFQTQYDVRB-UJPOAAIJSA-N
XLogP-0.44
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol (CID 45273417) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol is Cc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol?
The InChIKey is NBSJVFQTQYDVRB-UJPOAAIJSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-7-2-4-8(5-3-7)14-16-17-15(23-14)13-12(21)11(20)10(19)9(6-18)22-13/h2-5,9-13,18-21H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol has a molecular weight of 322.32 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 45273417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).