(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol

C13H17NO3 — CID 122401009

IUPAC(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)C=C[C@@H]1O
InChIInChI=1S/C13H17NO3/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9/h1-7,10-17H,8H2/t10-,11+,12+,13+/m1/s1
InChIKeyKBEJCSPRYFMBJJ-VOAKCMCISA-N
MW235.28 g/mol
LogP-0.20
Rot. Bonds3

About (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol

(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 122401009) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID122401009
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)C=C[C@@H]1O
InChIInChI=1S/C13H17NO3/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9/h1-7,10-17H,8H2/t10-,11+,12+,13+/m1/s1
InChIKeyKBEJCSPRYFMBJJ-VOAKCMCISA-N
XLogP-0.20
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol (CID 122401009) is (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol is O[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)C=C[C@@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is KBEJCSPRYFMBJJ-VOAKCMCISA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9/h1-7,10-17H,8H2/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 235.28 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 122401009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).