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

C11H22ClNO3 — CID 127034630

IUPAC(1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H21NO3.ClH/c1-7(2)5-6-12-8-3-4-9(13)11(15)10(8)14;/h3-4,7-15H,5-6H2,1-2H3;1H/t8-,9+,10+,11+;/m1./s1
InChIKeyBZZVLNBBJLONDI-NORLLQMESA-N
MW251.75 g/mol
LogP0.06
Rot. Bonds4

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

(1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034630) has the molecular formula C11H22ClNO3 and a molecular weight of 251.75 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034630
Molecular FormulaC11H22ClNO3
Molecular Weight251.75 g/mol
Exact Mass251.13
IUPAC Name(1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H21NO3.ClH/c1-7(2)5-6-12-8-3-4-9(13)11(15)10(8)14;/h3-4,7-15H,5-6H2,1-2H3;1H/t8-,9+,10+,11+;/m1./s1
InChIKeyBZZVLNBBJLONDI-NORLLQMESA-N
XLogP0.06
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.75
LogP ≤ 50.06
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-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034630) is (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is CC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl.
What is the InChIKey of (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is BZZVLNBBJLONDI-NORLLQMESA-N. The full InChI is InChI=1S/C11H21NO3.ClH/c1-7(2)5-6-12-8-3-4-9(13)11(15)10(8)14;/h3-4,7-15H,5-6H2,1-2H3;1H/t8-,9+,10+,11+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 251.75 g/mol, XLogP of 0.06, 4 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-(3-methylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).