1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol

C9H21NO8 — CID 90005594

IUPAC1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol
SMILESNOCC(CO)OCOCC(CO)OC(O)CO
InChIInChI=1S/C9H21NO8/c10-17-5-7(1-11)16-6-15-4-8(2-12)18-9(14)3-13/h7-9,11-14H,1-6,10H2
InChIKeyJZDSLUJNJCNABD-UHFFFAOYSA-N
MW271.27 g/mol
LogP-3.08
Rot. Bonds12

About 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol

1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol (PubChem CID 90005594) has the molecular formula C9H21NO8 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol.

Molecular Properties

Compound Name1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol
PubChem CID90005594
Molecular FormulaC9H21NO8
Molecular Weight271.27 g/mol
Exact Mass271.13
IUPAC Name1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol
SMILESNOCC(CO)OCOCC(CO)OC(O)CO
InChIInChI=1S/C9H21NO8/c10-17-5-7(1-11)16-6-15-4-8(2-12)18-9(14)3-13/h7-9,11-14H,1-6,10H2
InChIKeyJZDSLUJNJCNABD-UHFFFAOYSA-N
XLogP-3.08
TPSA143.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-diaminooxypropan-1-ol
CID 57423862
ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol
CID 159242231
2-[2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]propane-1,3-diol
CID 134863100
(2R)-2,3-diethoxypropan-1-ol
CID 129362297
2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol
CID 172513844
1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 158831932
3-[2-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-3-prop-2-enoxypropoxy]propane-1,2-diol
CID 172513857
2-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]propan-1-ol
CID 59567842
3-(2,3-dihydroxypropoxymethoxy)propane-1,2-diol
CID 59854090
3-[3-[1-(2,3-dihydroxypropoxy)-3-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[2-[2-[3-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-hydroxypropoxy]-2-[3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-2-hydroxypropoxy]propoxy]ethoxymethoxy]ethoxy]propoxy]propan-2-yl]oxy-2-hydroxypropoxy]propane-1,2-diol
CID 122548024
1-aminooxy-3-[3-(3-aminooxy-2-hydroxypropoxy)-2,2-dimethylpropoxy]propan-2-ol
CID 142384045
2-[2-(2-acetyloxyethoxy)-3-hydroxypropoxy]ethyl acetate
CID 176616060

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol?
The IUPAC name of 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol (CID 90005594) is 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol.
What is the SMILES notation for 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol?
The canonical SMILES for 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol is NOCC(CO)OCOCC(CO)OC(O)CO.
What is the InChIKey of 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol?
The InChIKey is JZDSLUJNJCNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO8/c10-17-5-7(1-11)16-6-15-4-8(2-12)18-9(14)3-13/h7-9,11-14H,1-6,10H2.
What are the key properties of 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol?
1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol has a molecular weight of 271.27 g/mol, XLogP of -3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-aminooxy-3-hydroxypropan-2-yl)oxymethoxy]-3-hydroxypropan-2-yl]oxyethane-1,2-diol is sourced from PubChem (CID 90005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).