[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol

C15H23NO6 — CID 70189759

IUPAC[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
SMILESCO[C@H]1[C@@H](OC)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1OC
InChIInChI=1S/C15H23NO6/c1-18-12-11(8-17)22-15(14(20-3)13(12)19-2)21-10-6-4-9(16)5-7-10/h4-7,11-15,17H,8,16H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyCEWDHPYIHISUIR-FQKPHLNHSA-N
MW313.35 g/mol
LogP0.41
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol

[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol (PubChem CID 70189759) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
PubChem CID70189759
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
SMILESCO[C@H]1[C@@H](OC)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1OC
InChIInChI=1S/C15H23NO6/c1-18-12-11(8-17)22-15(14(20-3)13(12)19-2)21-10-6-4-9(16)5-7-10/h4-7,11-15,17H,8,16H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyCEWDHPYIHISUIR-FQKPHLNHSA-N
XLogP0.41
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol with MolForge

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Related Compounds

2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3,5-dimethoxy-6-phenoxyoxan-4-ol
CID 54040662
(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
CID 54434556
(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
methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 70155762
(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol
CID 171122762
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
2-[2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-methylacetamide
CID 18381342
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol (CID 70189759) is [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol is CO[C@H]1[C@@H](OC)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol?
The InChIKey is CEWDHPYIHISUIR-FQKPHLNHSA-N. The full InChI is InChI=1S/C15H23NO6/c1-18-12-11(8-17)22-15(14(20-3)13(12)19-2)21-10-6-4-9(16)5-7-10/h4-7,11-15,17H,8,16H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol?
[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol has a molecular weight of 313.35 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol is sourced from PubChem (CID 70189759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).