4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane

C9H19NO7 — CID 145317526

IUPAC4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane
SMILESCC.COC1OC(C(=O)O)C(O)C(ON)C1O
InChIInChI=1S/C7H13NO7.C2H6/c1-13-7-3(10)4(15-8)2(9)5(14-7)6(11)12;1-2/h2-5,7,9-10H,8H2,1H3,(H,11,12);1-2H3
InChIKeyCHMPSBGMIDBFLG-UHFFFAOYSA-N
MW253.25 g/mol
LogP-1.55
Rot. Bonds3

About 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane

4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane (PubChem CID 145317526) has the molecular formula C9H19NO7 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane
PubChem CID145317526
Molecular FormulaC9H19NO7
Molecular Weight253.25 g/mol
Exact Mass253.12
IUPAC Name4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane
SMILESCC.COC1OC(C(=O)O)C(O)C(ON)C1O
InChIInChI=1S/C7H13NO7.C2H6/c1-13-7-3(10)4(15-8)2(9)5(14-7)6(11)12;1-2/h2-5,7,9-10H,8H2,1H3,(H,11,12);1-2H3
InChIKeyCHMPSBGMIDBFLG-UHFFFAOYSA-N
XLogP-1.55
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 145317527
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
CID 131878561
CID 131878561
3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid
CID 88958522
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101001386
4-amino-5-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 14139997
(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 118519228

Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane?
The IUPAC name of 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane (CID 145317526) is 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane.
What is the SMILES notation for 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane?
The canonical SMILES for 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane is CC.COC1OC(C(=O)O)C(O)C(ON)C1O.
What is the InChIKey of 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane?
The InChIKey is CHMPSBGMIDBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7.C2H6/c1-13-7-3(10)4(15-8)2(9)5(14-7)6(11)12;1-2/h2-5,7,9-10H,8H2,1H3,(H,11,12);1-2H3.
What are the key properties of 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane?
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane has a molecular weight of 253.25 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 145317526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).