2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium

C25H34N3O14+ — CID 159183208

IUPAC2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium
SMILESCCC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O.[NH3+]CC1OC(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O
InChIInChI=1S/C13H17NO7.C12H16N2O7/c1-2-8-10(15)11(16)12(17)13(20-8)21-9-6-4-3-5-7(9)14(18)19;13-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)14(18)19/h3-6,8,10-13,15-17H,2H2,1H3;1-4,8-12,15-17H,5,13H2/p+1
InChIKeyKNDVOHWJEDEAOX-UHFFFAOYSA-O
MW600.55 g/mol
LogP-1.79
Rot. Bonds8

About 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium

2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium (PubChem CID 159183208) has the molecular formula C25H34N3O14+ and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium.

Molecular Properties

Compound Name2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium
PubChem CID159183208
Molecular FormulaC25H34N3O14+
Molecular Weight600.55 g/mol
Exact Mass600.20
IUPAC Name2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium
SMILESCCC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O.[NH3+]CC1OC(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O
InChIInChI=1S/C13H17NO7.C12H16N2O7/c1-2-8-10(15)11(16)12(17)13(20-8)21-9-6-4-3-5-7(9)14(18)19;13-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)14(18)19/h3-6,8,10-13,15-17H,2H2,1H3;1-4,8-12,15-17H,5,13H2/p+1
InChIKeyKNDVOHWJEDEAOX-UHFFFAOYSA-O
XLogP-1.79
TPSA272.22 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 5-1.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium?
The IUPAC name of 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium (CID 159183208) is 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium.
What is the SMILES notation for 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium?
The canonical SMILES for 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium is CCC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O.[NH3+]CC1OC(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O.
What is the InChIKey of 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium?
The InChIKey is KNDVOHWJEDEAOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO7.C12H16N2O7/c1-2-8-10(15)11(16)12(17)13(20-8)21-9-6-4-3-5-7(9)14(18)19;13-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)14(18)19/h3-6,8,10-13,15-17H,2H2,1H3;1-4,8-12,15-17H,5,13H2/p+1.
What are the key properties of 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium?
2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium has a molecular weight of 600.55 g/mol, XLogP of -1.79, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-nitrophenoxy)oxane-3,4,5-triol;[3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methylazanium is sourced from PubChem (CID 159183208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).