[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate

C15H19NO7 — CID 141149831

IUPAC[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7/c1-8(18)22-10-5-3-2-4-9(10)6-16-15-14(21)13(20)12(19)11(7-17)23-15/h2-6,11-15,17,19-21H,7H2,1H3/t11-,12+,13+,14-,15?/m1/s1
InChIKeyRKCYPYWWWHBUCQ-GVLTWOEFSA-N
MW325.32 g/mol
LogP-1.17
Rot. Bonds4

About [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate

[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate (PubChem CID 141149831) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
PubChem CID141149831
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7/c1-8(18)22-10-5-3-2-4-9(10)6-16-15-14(21)13(20)12(19)11(7-17)23-15/h2-6,11-15,17,19-21H,7H2,1H3/t11-,12+,13+,14-,15?/m1/s1
InChIKeyRKCYPYWWWHBUCQ-GVLTWOEFSA-N
XLogP-1.17
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate?
The IUPAC name of [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate (CID 141149831) is [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate.
What is the SMILES notation for [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate?
The canonical SMILES for [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate is CC(=O)Oc1ccccc1C=NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate?
The InChIKey is RKCYPYWWWHBUCQ-GVLTWOEFSA-N. The full InChI is InChI=1S/C15H19NO7/c1-8(18)22-10-5-3-2-4-9(10)6-16-15-14(21)13(20)12(19)11(7-17)23-15/h2-6,11-15,17,19-21H,7H2,1H3/t11-,12+,13+,14-,15?/m1/s1.
What are the key properties of [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate?
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate has a molecular weight of 325.32 g/mol, XLogP of -1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 141149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).