4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol

C15H19NO5 — CID 21021600

IUPAC4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(/N=C/C(O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H19NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-7,11-15,17-21H,8H2/b16-7+
InChIKeyORYIKKKRHHCTNY-FRKPEAEDSA-N
MW293.32 g/mol
LogP-0.83
Rot. Bonds4

About 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol

4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 21021600) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol
PubChem CID21021600
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(/N=C/C(O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H19NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-7,11-15,17-21H,8H2/b16-7+
InChIKeyORYIKKKRHHCTNY-FRKPEAEDSA-N
XLogP-0.83
TPSA113.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol (CID 21021600) is 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol is OCC1=CC(/N=C/C(O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is ORYIKKKRHHCTNY-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H19NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-7,11-15,17-21H,8H2/b16-7+.
What are the key properties of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol?
4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 293.32 g/mol, XLogP of -0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethylidene)amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).