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

C16H32ClNO3 — CID 127034618

IUPAC(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCCCCCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C16H31NO3.ClH/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19;/h10-11,13-20H,2-9,12H2,1H3;1H/t13-,14+,15+,16+;/m1./s1
InChIKeyUUHOCJXNTYZBBN-KINGMPOPSA-N
MW321.89 g/mol
LogP2.16
Rot. Bonds10

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

(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034618) has the molecular formula C16H32ClNO3 and a molecular weight of 321.89 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034618
Molecular FormulaC16H32ClNO3
Molecular Weight321.89 g/mol
Exact Mass321.21
IUPAC Name(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCCCCCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C16H31NO3.ClH/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19;/h10-11,13-20H,2-9,12H2,1H3;1H/t13-,14+,15+,16+;/m1./s1
InChIKeyUUHOCJXNTYZBBN-KINGMPOPSA-N
XLogP2.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034618) is (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is CCCCCCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl.
What is the InChIKey of (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is UUHOCJXNTYZBBN-KINGMPOPSA-N. The full InChI is InChI=1S/C16H31NO3.ClH/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19;/h10-11,13-20H,2-9,12H2,1H3;1H/t13-,14+,15+,16+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 2.16, 10 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-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).