(5S,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-(3-methylsulfanylpropoxy)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Systemtic Name: (5S,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-(3-methylsulfanylpropoxy)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one Openeye Name: (5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(3-methylsulfanylpropoxy)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one CAS Name: (5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(methylthio)propoxy]-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name: (5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-methylsulfanylpropoxy)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one Traditional Name: (5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5-[3-(methylthio)propoxy]-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one Formula: C25H28O8S MolecularWeight: 488.55002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OCCCSC

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)OCCCSC

InChI

InChI=1S/C25H28O8S/c1-28-19-7-13(8-20(29-2)23(19)26)21-14-9-17-18(33-12-32-17)10-15(14)24(30-5-4-6-34-3)16-11-31-25(27)22(16)21/h7-10,16,21-22,24,26H,4-6,11-12H2,1-3H3/t16?,21-,22+,24-/m1/s1