Geometry & MOs

Info

ID:

381190

PubChem CID:

134971845

Reduced:

PO7C30H32 (1)

Stoich.:

AB7C30D32 (1)

Weight, g/mol:

536.19639

ΔHf, kcal/mol:

-219.44

Dipole, Da:

3.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.875244

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(2-diphenylphosphanylcyclopenta-2,4-dien-1-ylidene)methanol

Drug info:

PubChemData

Smile

CC1(OCC(O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O/C(=C\4/C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)/[O-])C

DOS

IR

Vibrations