(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride

C17H28ClNO2 — CID 24858586

IUPAC(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride
SMILESCC(C)=CCC[C@@](C)(O)[C@H](CO)NCc1ccccc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-14(2)8-7-11-17(3,20)16(13-19)18-12-15-9-5-4-6-10-15;/h4-6,8-10,16,18-20H,7,11-13H2,1-3H3;1H/t16-,17+;/m0./s1
InChIKeyXIZNKWPYQOCIGV-MCJVGQIASA-N
MW313.87 g/mol
LogP3.06
Rot. Bonds8

About (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride

(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride (PubChem CID 24858586) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride
PubChem CID24858586
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride
SMILESCC(C)=CCC[C@@](C)(O)[C@H](CO)NCc1ccccc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-14(2)8-7-11-17(3,20)16(13-19)18-12-15-9-5-4-6-10-15;/h4-6,8-10,16,18-20H,7,11-13H2,1-3H3;1H/t16-,17+;/m0./s1
InChIKeyXIZNKWPYQOCIGV-MCJVGQIASA-N
XLogP3.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride?
The IUPAC name of (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride (CID 24858586) is (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride.
What is the SMILES notation for (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride?
The canonical SMILES for (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride is CC(C)=CCC[C@@](C)(O)[C@H](CO)NCc1ccccc1.Cl.
What is the InChIKey of (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride?
The InChIKey is XIZNKWPYQOCIGV-MCJVGQIASA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-14(2)8-7-11-17(3,20)16(13-19)18-12-15-9-5-4-6-10-15;/h4-6,8-10,16,18-20H,7,11-13H2,1-3H3;1H/t16-,17+;/m0./s1.
What are the key properties of (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride?
(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride is sourced from PubChem (CID 24858586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).