4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

C22H39N3O7S — CID 123719653

About 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (PubChem CID 123719653) has the molecular formula C22H39N3O7S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
• PubChem CID: 123719653
• Molecular Formula: C22H39N3O7S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.25
• IUPAC Name: 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
• SMILES: CC(O)Cn1cc(COC(C)(C)CC(C)(C)CCSC2OC3(O)C(CO)C(O)C(O)C23)nn1
• InChI: InChI=1S/C22H39N3O7S/c1-13(27)8-25-9-14(23-24-25)11-31-21(4,5)12-20(2,3)6-7-33-19-16-18(29)17(28)15(10-26)22(16,30)32-19/h9,13,15-19,26-30H,6-8,10-12H2,1-5H3
• InChIKey: YHQPANRPZFNCHJ-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 150.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The IUPAC name of 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (CID 123719653) is 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

What is the SMILES notation for 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The canonical SMILES for 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is CC(O)Cn1cc(COC(C)(C)CC(C)(C)CCSC2OC3(O)C(CO)C(O)C(O)C23)nn1.

What is the InChIKey of 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The InChIKey is YHQPANRPZFNCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O7S/c1-13(27)8-25-9-14(23-24-25)11-31-21(4,5)12-20(2,3)6-7-33-19-16-18(29)17(28)15(10-26)22(16,30)32-19/h9,13,15-19,26-30H,6-8,10-12H2,1-5H3.

What are the key properties of 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol has a molecular weight of 489.64 g/mol, XLogP of 0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)-7-[5-[[1-(2-hydroxypropyl)triazol-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is sourced from PubChem (CID 123719653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).