Geometry & MOs

Info

ID:

12036

PubChem CID:

126554

Reduced:

O4C21H32 (1)

Stoich.:

A4B21C32 (1)

Weight, g/mol:

348.23006

ΔHf, kcal/mol:

-203.82

Dipole, Da:

5.81

IP(EA), eV:

 -9.95(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4aR,5S,8aR)-5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CC(=O)OC)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C

DOS

IR

Vibrations