Geometry & MOs

Info

ID:

403623

PubChem CID:

135061070

Reduced:

NSO5H27C31 (1)

Stoich.:

ABC5D27E31 (1)

Weight, g/mol:

577.192294

ΔHf, kcal/mol:

-96.0

Dipole, Da:

7.87

IP(EA), eV:

 -8.88(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3S,4'S)-2-(4-methylphenyl)sulfonyl-4'-[(E)-2-phenylethenyl]spiro[1H-isoindole-3,2'-3,4-dihydropyran]-6'-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3[C@@]24C[C@H](C=C(O4)C(=O)OC)C5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations