4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one

C22H22N2O6 — CID 123911726

IUPAC4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4=O)c3C)cc2)o1
InChIInChI=1S/C22H22N2O6/c1-11-15(13-6-8-14(9-7-13)22-24-23-12(2)29-22)4-3-5-16(11)21-20(28)19(27)18(26)17(10-25)30-21/h3-9,17-19,21,25-27H,10H2,1-2H3
InChIKeyBOTKDRPQTNRJIC-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.74
Rot. Bonds4

About 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one

4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one (PubChem CID 123911726) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one.

Molecular Properties

Compound Name4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one
PubChem CID123911726
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4=O)c3C)cc2)o1
InChIInChI=1S/C22H22N2O6/c1-11-15(13-6-8-14(9-7-13)22-24-23-12(2)29-22)4-3-5-16(11)21-20(28)19(27)18(26)17(10-25)30-21/h3-9,17-19,21,25-27H,10H2,1-2H3
InChIKeyBOTKDRPQTNRJIC-UHFFFAOYSA-N
XLogP1.74
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one?
The IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one (CID 123911726) is 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one.
What is the SMILES notation for 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one?
The canonical SMILES for 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one is Cc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4=O)c3C)cc2)o1.
What is the InChIKey of 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one?
The InChIKey is BOTKDRPQTNRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-11-15(13-6-8-14(9-7-13)22-24-23-12(2)29-22)4-3-5-16(11)21-20(28)19(27)18(26)17(10-25)30-21/h3-9,17-19,21,25-27H,10H2,1-2H3.
What are the key properties of 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one?
4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one has a molecular weight of 410.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxan-3-one is sourced from PubChem (CID 123911726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).