(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol

C13H17NO7 — CID 177418519

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO7/c15-6-9-10(17)11(18)12(19)13(20-9)21-14-5-7-3-1-2-4-8(7)16/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10+,11+,12-,13+/m1/s1
InChIKeyZBAKMJQOUSYXJI-NGWOKTERSA-N
MW299.28 g/mol
LogP-1.46
Rot. Bonds4

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol (PubChem CID 177418519) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
PubChem CID177418519
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO7/c15-6-9-10(17)11(18)12(19)13(20-9)21-14-5-7-3-1-2-4-8(7)16/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10+,11+,12-,13+/m1/s1
InChIKeyZBAKMJQOUSYXJI-NGWOKTERSA-N
XLogP-1.46
TPSA131.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135964409
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 88523924
(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118918094
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3R,4S,5S,6R)-2-diphenylphosphanyloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67777099
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(2-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 175220667
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol (CID 177418519) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The InChIKey is ZBAKMJQOUSYXJI-NGWOKTERSA-N. The full InChI is InChI=1S/C13H17NO7/c15-6-9-10(17)11(18)12(19)13(20-9)21-14-5-7-3-1-2-4-8(7)16/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol has a molecular weight of 299.28 g/mol, XLogP of -1.46, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol is sourced from PubChem (CID 177418519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).