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

C12H22ClNO3 — CID 127034628

IUPAC(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@H](NC2CCCCC2)C=C[C@@H]1O
InChIInChI=1S/C12H21NO3.ClH/c14-10-7-6-9(11(15)12(10)16)13-8-4-2-1-3-5-8;/h6-16H,1-5H2;1H/t9-,10+,11+,12+;/m1./s1
InChIKeyVQLYBWIGNWSNPK-DNFJNHEJSA-N
MW263.76 g/mol
LogP0.35
Rot. Bonds2

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

(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034628) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034628
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Name(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.O[C@@H]1[C@@H](O)[C@H](NC2CCCCC2)C=C[C@@H]1O
InChIInChI=1S/C12H21NO3.ClH/c14-10-7-6-9(11(15)12(10)16)13-8-4-2-1-3-5-8;/h6-16H,1-5H2;1H/t9-,10+,11+,12+;/m1./s1
InChIKeyVQLYBWIGNWSNPK-DNFJNHEJSA-N
XLogP0.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 50.35
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-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034628) is (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is Cl.O[C@@H]1[C@@H](O)[C@H](NC2CCCCC2)C=C[C@@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is VQLYBWIGNWSNPK-DNFJNHEJSA-N. The full InChI is InChI=1S/C12H21NO3.ClH/c14-10-7-6-9(11(15)12(10)16)13-8-4-2-1-3-5-8;/h6-16H,1-5H2;1H/t9-,10+,11+,12+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 263.76 g/mol, XLogP of 0.35, 2 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-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).