[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C18H27NO14S — CID 20676562

IUPAC[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C2O)cc1
InChIInChI=1S/C18H27NO14S/c19-7-1-3-8(4-2-7)29-17-13(24)12(23)15(10(6-21)31-17)32-18-14(25)16(33-34(26,27)28)11(22)9(5-20)30-18/h1-4,9-18,20-25H,5-6,19H2,(H,26,27,28)
InChIKeyJNTBLZYIUAFUBC-UHFFFAOYSA-N
MW513.47 g/mol
LogP-3.90
Rot. Bonds8

About [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 20676562) has the molecular formula C18H27NO14S and a molecular weight of 513.47 g/mol. Its IUPAC name is [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID20676562
Molecular FormulaC18H27NO14S
Molecular Weight513.47 g/mol
Exact Mass513.12
IUPAC Name[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C2O)cc1
InChIInChI=1S/C18H27NO14S/c19-7-1-3-8(4-2-7)29-17-13(24)12(23)15(10(6-21)31-17)32-18-14(25)16(33-34(26,27)28)11(22)9(5-20)30-18/h1-4,9-18,20-25H,5-6,19H2,(H,26,27,28)
InChIKeyJNTBLZYIUAFUBC-UHFFFAOYSA-N
XLogP-3.90
TPSA247.92 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 5-3.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
(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
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,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,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 10768067
methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 70155762
(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-[(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

Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [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) is [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is Nc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)C(O)C2O)cc1.
What is the InChIKey of [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is JNTBLZYIUAFUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO14S/c19-7-1-3-8(4-2-7)29-17-13(24)12(23)15(10(6-21)31-17)32-18-14(25)16(33-34(26,27)28)11(22)9(5-20)30-18/h1-4,9-18,20-25H,5-6,19H2,(H,26,27,28).
What are the key properties of [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 513.47 g/mol, XLogP of -3.90, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 20676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).