Geometry & MOs

Info

ID:	388783
PubChem CID:	134990197
Reduced:	O9C22H22 (1)
Stoich.:	A9B22C22 (1)
Weight, g/mol:	566.145798
ΔH_f, kcal/mol:	-307.64
Dipole, Da:	5.11
IP(EA), eV:	-8.89(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

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

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](C(C4=CC5=C(C=C24)OCO5)O)C(OC3=O)O

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

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](C(C4=CC5=C(C=C24)OCO5)O)C(OC3=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):