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

C22H23NO6 — CID 130455396

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol
SMILESCc1cc(-c2cccc3cnccc23)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23NO6/c1-12-9-13(15-4-2-3-14-10-23-8-7-16(14)15)5-6-17(12)28-22-21(27)20(26)19(25)18(11-24)29-22/h2-10,18-22,24-27H,11H2,1H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyVMUFHDKHYAGHQP-AANPDWTMSA-N
MW397.43 g/mol
LogP1.39
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol (PubChem CID 130455396) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol
PubChem CID130455396
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol
SMILESCc1cc(-c2cccc3cnccc23)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23NO6/c1-12-9-13(15-4-2-3-14-10-23-8-7-16(14)15)5-6-17(12)28-22-21(27)20(26)19(25)18(11-24)29-22/h2-10,18-22,24-27H,11H2,1H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyVMUFHDKHYAGHQP-AANPDWTMSA-N
XLogP1.39
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.39
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-yl-2-methylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol (CID 130455396) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol is Cc1cc(-c2cccc3cnccc23)ccc1O[C@H]1O[C@H](CO)[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-yl-2-methylphenoxy)oxane-3,4,5-triol?
The InChIKey is VMUFHDKHYAGHQP-AANPDWTMSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-9-13(15-4-2-3-14-10-23-8-7-16(14)15)5-6-17(12)28-22-21(27)20(26)19(25)18(11-24)29-22/h2-10,18-22,24-27H,11H2,1H3/t18-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isoquinolin-5-yl-2-methylphenoxy)oxane-3,4,5-triol has a molecular weight of 397.43 g/mol, XLogP of 1.39, 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-yl-2-methylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 130455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).