Geometry & MOs

Info

ID:	26031
PubChem CID:	636498
Reduced:	O7C15H20 (1)
Stoich.:	A7B15C20 (1)
Weight, g/mol:	418.199153
ΔH_f, kcal/mol:	-274.14
Dipole, Da:	4.56
IP(EA), eV:	-10.47(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,3aS,4R,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate

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@]1(C[C@H]([C@@H]2[C@@H]([C@H]3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)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

C[C@]1(C[C@H]([C@@H]2[C@@H]([C@H]3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):