Geometry & MOs

Info

ID:

181370

PubChem CID:

76736716

Reduced:

ISO7C35H55 (1)

Stoich.:

ABC7D35E55 (1)

Weight, g/mol:

588.384846

ΔHf, kcal/mol:

-320.84

Dipole, Da:

3.85

IP(EA), eV:

 -9.67(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran

Drug info:

PubChemData

Smile

CCC(C)CC1C(C(C(O1)CC(C(=C)C(C)CC2CCC3C(O2)(CC(O3)CCCO)CI)O)CS(=O)(=O)C4=CC=CC=C4)C

DOS

IR

Vibrations