6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol

C21H22N2O6 — CID 137037442

IUPAC6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3)cc2O)o1
InChIInChI=1S/C21H22N2O6/c1-11-22-23-21(28-11)16-6-5-13(8-17(16)25)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-24)29-20/h2-8,15,18-20,24-27H,9-10H2,1H3
InChIKeyFOYGRSGDJKHQNQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.96
Rot. Bonds4

About 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol

6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol (PubChem CID 137037442) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol
PubChem CID137037442
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3)cc2O)o1
InChIInChI=1S/C21H22N2O6/c1-11-22-23-21(28-11)16-6-5-13(8-17(16)25)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-24)29-20/h2-8,15,18-20,24-27H,9-10H2,1H3
InChIKeyFOYGRSGDJKHQNQ-UHFFFAOYSA-N
XLogP1.96
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol?
The IUPAC name of 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol (CID 137037442) is 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol?
The canonical SMILES for 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol is Cc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3)cc2O)o1.
What is the InChIKey of 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol?
The InChIKey is FOYGRSGDJKHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-11-22-23-21(28-11)16-6-5-13(8-17(16)25)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-24)29-20/h2-8,15,18-20,24-27H,9-10H2,1H3.
What are the key properties of 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol?
6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol has a molecular weight of 398.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-[3-[3-hydroxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4-diol is sourced from PubChem (CID 137037442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).