4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol

C26H39N2O6+ — CID 163694327

IUPAC4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol
SMILESCC1(O)CCC(Oc2cccc3onc(OCC4CC[NH+](CC5(O)CCOCC5)CC4)c23)CC1
InChIInChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3/p+1
InChIKeyJVPXTARHLIQYRF-UHFFFAOYSA-O
MW475.61 g/mol
LogP2.12
Rot. Bonds7

About 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol

4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol (PubChem CID 163694327) has the molecular formula C26H39N2O6+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol
PubChem CID163694327
Molecular FormulaC26H39N2O6+
Molecular Weight475.61 g/mol
Exact Mass475.28
IUPAC Name4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol
SMILESCC1(O)CCC(Oc2cccc3onc(OCC4CC[NH+](CC5(O)CCOCC5)CC4)c23)CC1
InChIInChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3/p+1
InChIKeyJVPXTARHLIQYRF-UHFFFAOYSA-O
XLogP2.12
TPSA98.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol (CID 163694327) is 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol is CC1(O)CCC(Oc2cccc3onc(OCC4CC[NH+](CC5(O)CCOCC5)CC4)c23)CC1.
What is the InChIKey of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol?
The InChIKey is JVPXTARHLIQYRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3/p+1.
What are the key properties of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol?
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol has a molecular weight of 475.61 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 163694327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).