Geometry & MOs

Info

ID:	44497
PubChem CID:	10503803
Reduced:	FO3C12H15 (2)
Stoich.:	AB3C12D15 (2)
Weight, g/mol:	452.12936
ΔH_f, kcal/mol:	-274.46
Dipole, Da:	6.02
IP(EA), eV:	-9.17(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7aR,8R)-4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-8-hydroxy-4a,7,7a,8-tetrahydro-4H-thieno[2,3-f][2]benzofuran-5-one

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]1CC[C@H]2[C@@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C(C(=O)C5=CC=C(C=C5)OC)(F)F)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@@H]1CC[C@H]2[C@@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C(C(=O)C5=CC=C(C=C5)OC)(F)F)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):