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

C10H20ClNO3 — CID 127034622

IUPAC(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCC(C)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C10H19NO3.ClH/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13;/h3-4,6-14H,5H2,1-2H3;1H/t7-,8+,9+,10+;/m1./s1
InChIKeyIZLSZCKSWMSHHR-MRUBQFBLSA-N
MW237.73 g/mol
LogP-0.33
Rot. Bonds3

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

(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034622) has the molecular formula C10H20ClNO3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034622
Molecular FormulaC10H20ClNO3
Molecular Weight237.73 g/mol
Exact Mass237.11
IUPAC Name(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCC(C)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C10H19NO3.ClH/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13;/h3-4,6-14H,5H2,1-2H3;1H/t7-,8+,9+,10+;/m1./s1
InChIKeyIZLSZCKSWMSHHR-MRUBQFBLSA-N
XLogP-0.33
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 5-0.33
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-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034622) is (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is CC(C)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl.
What is the InChIKey of (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is IZLSZCKSWMSHHR-MRUBQFBLSA-N. The full InChI is InChI=1S/C10H19NO3.ClH/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13;/h3-4,6-14H,5H2,1-2H3;1H/t7-,8+,9+,10+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of -0.33, 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-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).