2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

C20H31NO11 — CID 18381352

IUPAC2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOC1C(CO)OC(OC2C(CO)OC(Oc3ccc(N)cc3)C(O)C2O)C(O)C1OC
InChIInChI=1S/C20H31NO11/c1-27-17-12(8-23)31-20(15(26)18(17)28-2)32-16-11(7-22)30-19(14(25)13(16)24)29-10-5-3-9(21)4-6-10/h3-6,11-20,22-26H,7-8,21H2,1-2H3
InChIKeyGRZGVNDKABGCDB-UHFFFAOYSA-N
MW461.46 g/mol
LogP-2.42
Rot. Bonds8

About 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 18381352) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID18381352
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOC1C(CO)OC(OC2C(CO)OC(Oc3ccc(N)cc3)C(O)C2O)C(O)C1OC
InChIInChI=1S/C20H31NO11/c1-27-17-12(8-23)31-20(15(26)18(17)28-2)32-16-11(7-22)30-19(14(25)13(16)24)29-10-5-3-9(21)4-6-10/h3-6,11-20,22-26H,7-8,21H2,1-2H3
InChIKeyGRZGVNDKABGCDB-UHFFFAOYSA-N
XLogP-2.42
TPSA182.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.46
LogP ≤ 5-2.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S,5R,6R)-2-[(3R,5R)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126968675
[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
CID 70189759
[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 20676562
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
CID 54434556
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 70155762
N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 165150126
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (CID 18381352) is 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is COC1C(CO)OC(OC2C(CO)OC(Oc3ccc(N)cc3)C(O)C2O)C(O)C1OC.
What is the InChIKey of 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GRZGVNDKABGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO11/c1-27-17-12(8-23)31-20(15(26)18(17)28-2)32-16-11(7-22)30-19(14(25)13(16)24)29-10-5-3-9(21)4-6-10/h3-6,11-20,22-26H,7-8,21H2,1-2H3.
What are the key properties of 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 461.46 g/mol, XLogP of -2.42, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 18381352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).