Geometry & MOs

Info

ID:	160321
PubChem CID:	57309668
Reduced:	PSN2O7C22H31 (1)
Stoich.:	ABC2D7E22F31 (1)
Weight, g/mol:	425.183838
ΔH_f, kcal/mol:	-344.94
Dipole, Da:	6.18
IP(EA), eV:	-9.08(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(3aR,8bR)-1-(hydroxymethyl)-2-(phenylcarbamoyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

Drug info:

PubChemData

Smile

C1CCC(CC1)CCCN2CCSCC(C2=O)NC(=O)C3=CC(=C(C=C3)OP(=O)(O)O)C=O

DOS

IR

Vibrations