Geometry & MOs

Info

ID:	394160
PubChem CID:	135022437
Reduced:	O10C31H42 (1)
Stoich.:	A10B31C42 (1)
Weight, g/mol:	496.137816
ΔH_f, kcal/mol:	-406.37
Dipole, Da:	6.08
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-[6-(1,3-dithiolan-2-yl)-2,2-dimethyl-3,4-dihydrochromen-5-yl] 3-O-methyl (2Z)-2-[(E)-3-phenylprop-2-enylidene]propanedioate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C/C=C/C=C/C(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C/C=C/C=C/C(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):