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

C13H24ClNO3 — CID 127034626

IUPAC(1S,2S,3S,6R)-6-(cyclohexylmethylamino)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/C13H23NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h6-7,9-17H,1-5,8H2;1H/t10-,11+,12+,13+;/m1./s1
InChIKeyYNRVCXNAWLSVJE-VHICAWHZSA-N
MW277.79 g/mol
LogP0.60
Rot. Bonds3

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

(1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034626) has the molecular formula C13H24ClNO3 and a molecular weight of 277.79 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034626
Molecular FormulaC13H24ClNO3
Molecular Weight277.79 g/mol
Exact Mass277.14
IUPAC Name(1S,2S,3S,6R)-6-(cyclohexylmethylamino)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/C13H23NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h6-7,9-17H,1-5,8H2;1H/t10-,11+,12+,13+;/m1./s1
InChIKeyYNRVCXNAWLSVJE-VHICAWHZSA-N
XLogP0.60
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 50.60
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-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034626) is (1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(cyclohexylmethylamino)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-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is YNRVCXNAWLSVJE-VHICAWHZSA-N. The full InChI is InChI=1S/C13H23NO3.ClH/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9;/h6-7,9-17H,1-5,8H2;1H/t10-,11+,12+,13+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 277.79 g/mol, XLogP of 0.60, 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-(cyclohexylmethylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).