4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

C14H21NO7 — CID 5288396

IUPAC4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.[H]/N=C/[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO2.C6H12O5/c9-5-8(11)6-1-3-7(10)4-2-6;7-1-4-6(10)5(9)3(8)2-11-4/h1-5,8-11H;3-10H,1-2H2/b9-5+;/t8-;3-,4+,5+,6+/m10/s1
InChIKeyFAPLPVVVTPONFC-ZTIKSFNGSA-N
MW315.32 g/mol
LogP-1.46
Rot. Bonds3

About 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 5288396) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID5288396
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.[H]/N=C/[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO2.C6H12O5/c9-5-8(11)6-1-3-7(10)4-2-6;7-1-4-6(10)5(9)3(8)2-11-4/h1-5,8-11H;3-10H,1-2H2/b9-5+;/t8-;3-,4+,5+,6+/m10/s1
InChIKeyFAPLPVVVTPONFC-ZTIKSFNGSA-N
XLogP-1.46
TPSA154.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol (CID 5288396) is 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.[H]/N=C/[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FAPLPVVVTPONFC-ZTIKSFNGSA-N. The full InChI is InChI=1S/C8H9NO2.C6H12O5/c9-5-8(11)6-1-3-7(10)4-2-6;7-1-4-6(10)5(9)3(8)2-11-4/h1-5,8-11H;3-10H,1-2H2/b9-5+;/t8-;3-,4+,5+,6+/m10/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol?
4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 315.32 g/mol, XLogP of -1.46, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-iminoethyl]phenol;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 5288396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).