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

C13H18ClNO3 — CID 127036664

IUPAC(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)C=C[C@@H]1O
InChIInChI=1S/C13H17NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h1-7,10-17H,8H2;1H/t10-,11+,12+,13+;/m1./s1
InChIKeySXANRKMVFPNIKO-VHICAWHZSA-N
MW271.74 g/mol
LogP0.22
Rot. Bonds3

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

(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127036664) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127036664
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@H](NCc2ccccc2)C=C[C@@H]1O
InChIInChI=1S/C13H17NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h1-7,10-17H,8H2;1H/t10-,11+,12+,13+;/m1./s1
InChIKeySXANRKMVFPNIKO-VHICAWHZSA-N
XLogP0.22
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 50.22
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;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127036664) is (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SXANRKMVFPNIKO-VHICAWHZSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h1-7,10-17H,8H2;1H/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;hydrochloride?
(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 0.22, 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;hydrochloride is sourced from PubChem (CID 127036664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).