Geometry & MOs

Info

ID:

15946

PubChem CID:

455899

Reduced:

O9C36H50 (1)

Stoich.:

A9B36C50 (1)

Weight, g/mol:

626.345483

ΔHf, kcal/mol:

-431.59

Dipole, Da:

3.46

IP(EA), eV:

 -9.16(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[8,8-dimethyl-9-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@@H]([C@H](C1)OC(=O)OC2C(C(OC3=C2C4=C(C=C3)C=CC(=O)O4)(C)C)OC(=O)O[C@@H]5C[C@@H](CC[C@H]5C(C)C)C)C(C)C

DOS

IR

Vibrations