Geometry & MOs

Info

ID:	83194
PubChem CID:	49857267
Reduced:	O6C31H44 (1)
Stoich.:	A6B31C44 (1)
Weight, g/mol:	512.313789
ΔH_f, kcal/mol:	-248.63
Dipole, Da:	3.12
IP(EA), eV:	-8.78(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-1-[(2S,4S,6S,8S,10R)-8-[(4-methoxyphenyl)methoxymethyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2-methyl-3-phenylmethoxypropan-1-ol

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@@H]1C[C@H](OC(=C1)C[C@@H](C)C[C@@H]([C@H]([C@@H](C)COCC2=CC=CC=C2)O)O)COCC3=CC=C(C=C3)OC

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@@H]1C[C@H](OC(=C1)C[C@@H](C)C[C@@H]([C@H]([C@@H](C)COCC2=CC=CC=C2)O)O)COCC3=CC=C(C=C3)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):