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

C21H21NO6 — CID 57414263

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccc4cnccc34)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)27-14-6-4-12(5-7-14)15-3-1-2-13-10-22-9-8-16(13)15/h1-10,17-21,23-26H,11H2/t17-,18-,19+,20+,21+/m1/s1
InChIKeyHLLHPILJUGKPSR-MJCUULBUSA-N
MW383.40 g/mol
LogP1.08
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol (PubChem CID 57414263) 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-5-ylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol
PubChem CID57414263
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccc4cnccc34)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)27-14-6-4-12(5-7-14)15-3-1-2-13-10-22-9-8-16(13)15/h1-10,17-21,23-26H,11H2/t17-,18-,19+,20+,21+/m1/s1
InChIKeyHLLHPILJUGKPSR-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol (CID 57414263) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-ylphenoxy)oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(-c3cccc4cnccc34)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-5-ylphenoxy)oxane-3,4,5-triol?
The InChIKey is HLLHPILJUGKPSR-MJCUULBUSA-N. The full InChI is InChI=1S/C21H21NO6/c23-11-17-18(24)19(25)20(26)21(28-17)27-14-6-4-12(5-7-14)15-3-1-2-13-10-22-9-8-16(13)15/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-5-ylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-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-5-ylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 57414263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).