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

C15H30ClNO4 — CID 54764418

IUPAC(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C15H29NO4.ClH/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19;/h9,12-20H,2-8,10H2,1H3;1H/t12-,13-,14+,15+;/m1./s1
InChIKeyMPYFYLDLOZTRGL-JMOBQWKXSA-N
MW323.86 g/mol
LogP0.74
Rot. Bonds9

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

(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 54764418) has the molecular formula C15H30ClNO4 and a molecular weight of 323.86 g/mol. Its IUPAC name is (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID54764418
Molecular FormulaC15H30ClNO4
Molecular Weight323.86 g/mol
Exact Mass323.19
IUPAC Name(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C15H29NO4.ClH/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19;/h9,12-20H,2-8,10H2,1H3;1H/t12-,13-,14+,15+;/m1./s1
InChIKeyMPYFYLDLOZTRGL-JMOBQWKXSA-N
XLogP0.74
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 50.74
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,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 54764418) is (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.Cl.
What is the InChIKey of (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is MPYFYLDLOZTRGL-JMOBQWKXSA-N. The full InChI is InChI=1S/C15H29NO4.ClH/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19;/h9,12-20H,2-8,10H2,1H3;1H/t12-,13-,14+,15+;/m1./s1.
What are the key properties of (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 323.86 g/mol, XLogP of 0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 54764418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).