2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H32N2O12 — CID 123566953

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

2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123566953) has the molecular formula C27H32N2O12 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123566953
• Molecular Formula: C27H32N2O12
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1nnc(-c2ccc(Oc3cccc(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)c3)cc2)o1
• InChI: InChI=1S/C27H32N2O12/c1-12-28-29-26(37-12)13-5-7-15(8-6-13)38-16-4-2-3-14(9-16)24-23(36)25(20(33)18(11-31)39-24)41-27-22(35)21(34)19(32)17(10-30)40-27/h2-9,17-25,27,30-36H,10-11H2,1H3
• InChIKey: XXOOPYDDJAMNOO-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 217.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123566953) is 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1nnc(-c2ccc(Oc3cccc(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)c3)cc2)o1.

What is the InChIKey of 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XXOOPYDDJAMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O12/c1-12-28-29-26(37-12)13-5-7-15(8-6-13)38-16-4-2-3-14(9-16)24-23(36)25(20(33)18(11-31)39-24)41-27-22(35)21(34)19(32)17(10-30)40-27/h2-9,17-25,27,30-36H,10-11H2,1H3.

What are the key properties of 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 576.56 g/mol, XLogP of -0.82, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123566953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).