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

C13H17NO7 — CID 135964403

IUPAC(4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
SMILESOCC1O[C@@H](O/N=C/c2ccccc2O)C(O)[C@@H](O)C1O
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-/m0/s1
InChIKeyZBAKMJQOUSYXJI-SGIGLYMQSA-N
MW299.28 g/mol
LogP-1.46
Rot. Bonds4

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

(4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol (PubChem CID 135964403) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
PubChem CID135964403
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
SMILESOCC1O[C@@H](O/N=C/c2ccccc2O)C(O)[C@@H](O)C1O
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-/m0/s1
InChIKeyZBAKMJQOUSYXJI-SGIGLYMQSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The IUPAC name of (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol (CID 135964403) is (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol.
What is the SMILES notation for (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The canonical SMILES for (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol is OCC1O[C@@H](O/N=C/c2ccccc2O)C(O)[C@@H](O)C1O.
What is the InChIKey of (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
The InChIKey is ZBAKMJQOUSYXJI-SGIGLYMQSA-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-/m0/s1.
What are the key properties of (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol?
(4S,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 (4S,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol is sourced from PubChem (CID 135964403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).