(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol

C21H21NO6 — CID 57414136

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3ccc4ccncc4c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21NO6/c23-11-17-18(24)19(25)20(26)21(28-17)27-16-5-3-12(4-6-16)14-2-1-13-7-8-22-10-15(13)9-14/h1-10,17-21,23-26H,11H2/t17-,18-,19+,20+,21+/m1/s1
InChIKeyXALGFPKIOAWKNM-MJCUULBUSA-N
MW383.40 g/mol
LogP1.08
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol (PubChem CID 57414136) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol
PubChem CID57414136
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3ccc4ccncc4c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21NO6/c23-11-17-18(24)19(25)20(26)21(28-17)27-16-5-3-12(4-6-16)14-2-1-13-7-8-22-10-15(13)9-14/h1-10,17-21,23-26H,11H2/t17-,18-,19+,20+,21+/m1/s1
InChIKeyXALGFPKIOAWKNM-MJCUULBUSA-N
XLogP1.08
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol
CID 57414263
(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130409062
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol
CID 130455396
(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137026
6-Phenyl-7-(pyridin-4-ylmethoxy)isoquinoline
CID 42618162
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol
CID 154699468
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol
CID 46838080
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-4-ylphenoxy)oxane-3,4,5-triol
CID 46838081
(4-Methoxyphenyl)-(3-pyridin-3-ylnaphthalen-2-yl)methanol
CID 25129465
(3-Pyridin-3-ylnaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanol
CID 25129467
3-[3-[Methoxy-(4-methoxyphenyl)methyl]naphthalen-2-yl]pyridine
CID 25131169
(3-Fluoro-4-methoxyphenyl)-(3-pyridin-3-ylnaphthalen-2-yl)methanol
CID 25131497

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol (CID 57414136) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(-c3ccc4ccncc4c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol?
The InChIKey is XALGFPKIOAWKNM-MJCUULBUSA-N. The full InChI is InChI=1S/C21H21NO6/c23-11-17-18(24)19(25)20(26)21(28-17)27-16-5-3-12(4-6-16)14-2-1-13-7-8-22-10-15(13)9-14/h1-10,17-21,23-26H,11H2/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol has a molecular weight of 383.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-7-ylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 57414136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).