(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol

C15H23NO6 — CID 171122762

IUPAC(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol
SMILESCOC[C@H]1O[C@H](O)[C@H](Oc2ccc(N)cc2)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C15H23NO6/c1-18-8-11-12(19-2)13(20-3)14(15(17)22-11)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
InChIKeyUQCMXIQSSCPWBK-FQKPHLNHSA-N
MW313.35 g/mol
LogP0.41
Rot. Bonds6

About (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol

(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol (PubChem CID 171122762) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol
PubChem CID171122762
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol
SMILESCOC[C@H]1O[C@H](O)[C@H](Oc2ccc(N)cc2)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C15H23NO6/c1-18-8-11-12(19-2)13(20-3)14(15(17)22-11)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
InChIKeyUQCMXIQSSCPWBK-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'}

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Related Compounds

(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
CID 54434556
(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol
CID 12903171
(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol
CID 12903172
(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol;hydrobromide
CID 175363710
[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
CID 70189759
(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-ol
CID 156615341
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
3-methoxy-6-(methoxymethyl)oxane-2,4,5-triol
CID 6421426
(2R,3S,4S,5R,6S)-5-methoxy-6-(methoxymethyl)oxane-2,3,4-triol
CID 125028190
[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 14337642
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
4-(1,2-dimethoxyethyl)-2,3-dimethoxycyclopentan-1-ol;3,4-dimethoxy-5-(methoxymethyl)oxolan-2-ol
CID 159828017

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol?
The IUPAC name of (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol (CID 171122762) is (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol?
The canonical SMILES for (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol is COC[C@H]1O[C@H](O)[C@H](Oc2ccc(N)cc2)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol?
The InChIKey is UQCMXIQSSCPWBK-FQKPHLNHSA-N. The full InChI is InChI=1S/C15H23NO6/c1-18-8-11-12(19-2)13(20-3)14(15(17)22-11)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 (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol?
(2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol 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 (2S,3R,4S,5S,6R)-3-(4-aminophenoxy)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-ol is sourced from PubChem (CID 171122762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).