3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol

C11H23NO5 — CID 91280275

IUPAC3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol
SMILESCC(C)(C)NC1C(O)CC(O)C(CO)OC1O
InChIInChI=1S/C11H23NO5/c1-11(2,3)12-9-7(15)4-6(14)8(5-13)17-10(9)16/h6-10,12-16H,4-5H2,1-3H3
InChIKeyZNELOCRHWWLSBW-UHFFFAOYSA-N
MW249.31 g/mol
LogP-1.44
Rot. Bonds2

About 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol

3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol (PubChem CID 91280275) has the molecular formula C11H23NO5 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol.

Molecular Properties

Compound Name3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol
PubChem CID91280275
Molecular FormulaC11H23NO5
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol
SMILESCC(C)(C)NC1C(O)CC(O)C(CO)OC1O
InChIInChI=1S/C11H23NO5/c1-11(2,3)12-9-7(15)4-6(14)8(5-13)17-10(9)16/h6-10,12-16H,4-5H2,1-3H3
InChIKeyZNELOCRHWWLSBW-UHFFFAOYSA-N
XLogP-1.44
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
CID 161264357
CID 161264357
CID 59996261
CID 59996261
(2R,3S,5R)-5-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 67099694

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol?
The IUPAC name of 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol (CID 91280275) is 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol.
What is the SMILES notation for 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol?
The canonical SMILES for 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol is CC(C)(C)NC1C(O)CC(O)C(CO)OC1O.
What is the InChIKey of 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol?
The InChIKey is ZNELOCRHWWLSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5/c1-11(2,3)12-9-7(15)4-6(14)8(5-13)17-10(9)16/h6-10,12-16H,4-5H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol?
3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol has a molecular weight of 249.31 g/mol, XLogP of -1.44, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-7-(hydroxymethyl)oxepane-2,4,6-triol is sourced from PubChem (CID 91280275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).