Geometry & MOs

Info

ID:

400035

PubChem CID:

135044696

Reduced:

SiO2C16H22 (1)

Stoich.:

AB2C16D22 (1)

Weight, g/mol:

559.145166

ΔHf, kcal/mol:

-92.17

Dipole, Da:

5.34

IP(EA), eV:

 -9.33(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-3-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)[Si@@]1(C[C@H](C=C1)CC(=O)O)C2=CC=CC=C2

DOS

IR

Vibrations