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

C15H21NO5 — CID 13076028

IUPAC4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCC(O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H21NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-6,11-21H,7-8H2
InChIKeyGJHKKUWGQLIZAO-UHFFFAOYSA-N
MW295.33 g/mol
LogP-1.31
Rot. Bonds5

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

4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 13076028) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
PubChem CID13076028
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCC(O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H21NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-6,11-21H,7-8H2
InChIKeyGJHKKUWGQLIZAO-UHFFFAOYSA-N
XLogP-1.31
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.33
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol (CID 13076028) is 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol is OCC1=CC(NCC(O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is GJHKKUWGQLIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-8-10-6-11(14(20)15(21)13(10)19)16-7-12(18)9-4-2-1-3-5-9/h1-6,11-21H,7-8H2.
What are the key properties of 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol?
4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 295.33 g/mol, XLogP of -1.31, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 13076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).