3-[(2S,3R)-3-chloranyl-2-oxidanyl-hexoxy]-2-(4-decoxyphenyl)benzoate

Systemtic Name: 3-[(2S,3R)-3-chloranyl-2-oxidanyl-hexoxy]-2-(4-decoxyphenyl)benzoate Openeye Name: 3-[(2S,3R)-3-chloro-2-hydroxy-hexoxy]-2-(4-decoxyphenyl)benzoate CAS Name: 3-[(2S,3R)-3-chloro-2-hydroxyhexoxy]-2-(4-decoxyphenyl)benzoate IUPAC Name: 3-[(2S,3R)-3-chloro-2-hydroxyhexoxy]-2-(4-decoxyphenyl)benzoate Traditional Name: 3-[(2S,3R)-3-chloro-2-hydroxy-hexoxy]-2-(4-decoxyphenyl)benzoate Formula: C29H40ClO5- MolecularWeight: 504.0779

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=CC=C(C=C1)C2=C(C=CC=C2OCC(C(CCC)Cl)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCOC1=CC=C(C=C1)C2=C(C=CC=C2OC[C@@H]([C@@H](CCC)Cl)O)C(=O)[O-]

InChI

InChI=1S/C29H41ClO5/c1-3-5-6-7-8-9-10-11-20-34-23-18-16-22(17-19-23)28-24(29(32)33)14-12-15-27(28)35-21-26(31)25(30)13-4-2/h12,14-19,25-26,31H,3-11,13,20-21H2,1-2H3,(H,32,33)/p-1/t25-,26+/m1/s1