Geometry & MOs

Info

ID:

145243

PubChem CID:

53486406

Reduced:

NO14C53H83 (1)

Stoich.:

AB14C53D83 (1)

Weight, g/mol:

294.183109

ΔHf, kcal/mol:

-630.85

Dipole, Da:

7.16

IP(EA), eV:

 -8.96(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C\[C@@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC

DOS

IR

Vibrations