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

C12H24ClNO3 — CID 127034624

IUPAC(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C12H23NO3.ClH/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15;/h5-6,8-16H,3-4,7H2,1-2H3;1H/t9-,10+,11+,12+;/m1./s1
InChIKeyOPNVAYXZDYMWLM-DNFJNHEJSA-N
MW265.78 g/mol
LogP0.46
Rot. Bonds5

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

(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (PubChem CID 127034624) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
PubChem CID127034624
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Name(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
SMILESCCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIInChI=1S/C12H23NO3.ClH/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15;/h5-6,8-16H,3-4,7H2,1-2H3;1H/t9-,10+,11+,12+;/m1./s1
InChIKeyOPNVAYXZDYMWLM-DNFJNHEJSA-N
XLogP0.46
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 50.46
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-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The IUPAC name of (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride (CID 127034624) is (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride.
What is the SMILES notation for (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The canonical SMILES for (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is CCC(CC)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-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
The InChIKey is OPNVAYXZDYMWLM-DNFJNHEJSA-N. The full InChI is InChI=1S/C12H23NO3.ClH/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15;/h5-6,8-16H,3-4,7H2,1-2H3;1H/t9-,10+,11+,12+;/m1./s1.
What are the key properties of (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride?
(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride has a molecular weight of 265.78 g/mol, XLogP of 0.46, 5 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-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 127034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).