Geometry & MOs

Info

ID:	15453
PubChem CID:	442235
Reduced:	O2C5H6 (4)
Stoich.:	A2B5C6 (4)
Weight, g/mol:	392.147118
ΔH_f, kcal/mol:	-266.9
Dipole, Da:	4.07
IP(EA), eV:	-10.32(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] 2-methylbut-2-enoate

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(C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)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(C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):