Geometry & MOs

Info

ID:	83482
PubChem CID:	49857644
Reduced:	O5C21H32 (1)
Stoich.:	A5B21C32 (1)
Weight, g/mol:	390.204239
ΔH_f, kcal/mol:	-234.3
Dipole, Da:	4.88
IP(EA), eV:	-9.3(0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3aS,4S,5S,5aR,9aS,9bR)-5-[2-(furan-3-yl)ethyl]-5a,9,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydronaphtho[1,2-d][1,3]dioxole-4-carboxylate

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

C[C@]12CCCC([C@@H]1[C@H]([C@H]([C@H]([C@@H]2CCC3=COC=C3)C(=O)OC)O)O)(C)C

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

C[C@]12CCCC([C@@H]1[C@H]([C@H]([C@H]([C@@H]2CCC3=COC=C3)C(=O)OC)O)O)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):