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

C9H18ClNO4 — CID 127034620

IUPAC(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.OCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO4.ClH/c11-5-1-4-10-6-2-3-7(12)9(14)8(6)13;/h2-3,6-14H,1,4-5H2;1H/t6-,7+,8+,9+;/m1./s1
InChIKeyHAHARSLOAUPIDV-BQUBBIKSSA-N
MW239.70 g/mol
LogP-1.60
Rot. Bonds4

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

(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034620) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034620
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCl.OCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO4.ClH/c11-5-1-4-10-6-2-3-7(12)9(14)8(6)13;/h2-3,6-14H,1,4-5H2;1H/t6-,7+,8+,9+;/m1./s1
InChIKeyHAHARSLOAUPIDV-BQUBBIKSSA-N
XLogP-1.60
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034620) is (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is Cl.OCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is HAHARSLOAUPIDV-BQUBBIKSSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c11-5-1-4-10-6-2-3-7(12)9(14)8(6)13;/h2-3,6-14H,1,4-5H2;1H/t6-,7+,8+,9+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of -1.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).