Geometry & MOs

Info

ID:

385803

PubChem CID:

134980019

Reduced:

BrSN2O5C41H63 (1)

Stoich.:

ABC2D5E41F63 (1)

Weight, g/mol:

298.12365

ΔHf, kcal/mol:

-255.93

Dipole, Da:

12.0

IP(EA), eV:

 -8.07(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

Drug info:

PubChemData

Smile

CCCCCCC1=CC=C(C=C1)C(=O)[C@H]2C[C@@H](C=C[C@@H]2NC(=O)OCCCCCC[N+](C)(C)C)S(=O)(=O)C3=CC=C(C=C3)CCCCCC.[Br-]

DOS

IR

Vibrations