Geometry & MOs

Info

ID:	337583
PubChem CID:	127258206
Reduced:	P3N5C13O15H22 (1)
Stoich.:	A3B5C13D15E22 (1)
Weight, g/mol:	290.115424
ΔH_f, kcal/mol:	-772.19
Dipole, Da:	15.67
IP(EA), eV:	-8.93(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate

Drug info:

PubChemData

Smile

COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

DOS

IR

Vibrations