Geometry & MOs

Info

ID:	397637
PubChem CID:	135030499
Reduced:	BIO2C11H18 (1)
Stoich.:	ABC2D11E18 (1)
Weight, g/mol:	372.24719
ΔH_f, kcal/mol:	-140.94
Dipole, Da:	4.63
IP(EA), eV:	-9.07(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S,6R)-1,5,5-trimethyl-6-[(3E,5E)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-1-ynyl]-7-oxabicyclo[4.1.0]heptan-3-ol

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)/C=C/C=C(\C)/I

DOS

IR

Vibrations