4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

C21H33NO3 — CID 132764766

IUPAC4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(C3CCCCC3)C2)c1
InChIInChI=1S/C21H33NO3/c1-16-11-17(2)18(3)20(12-16)25-15-21(23)13-22(9-10-24-14-21)19-7-5-4-6-8-19/h11-12,19,23H,4-10,13-15H2,1-3H3
InChIKeyRYNBGRNVLRJFIZ-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.39
Rot. Bonds4

About 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132764766) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132764766
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(C3CCCCC3)C2)c1
InChIInChI=1S/C21H33NO3/c1-16-11-17(2)18(3)20(12-16)25-15-21(23)13-22(9-10-24-14-21)19-7-5-4-6-8-19/h11-12,19,23H,4-10,13-15H2,1-3H3
InChIKeyRYNBGRNVLRJFIZ-UHFFFAOYSA-N
XLogP3.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132764766) is 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is Cc1cc(C)c(C)c(OCC2(O)COCCN(C3CCCCC3)C2)c1.
What is the InChIKey of 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is RYNBGRNVLRJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-16-11-17(2)18(3)20(12-16)25-15-21(23)13-22(9-10-24-14-21)19-7-5-4-6-8-19/h11-12,19,23H,4-10,13-15H2,1-3H3.
What are the key properties of 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 347.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132764766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).