ISDA: 9UDE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YK6

IUPAC Name: diepoxidized farnesyl acetate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(C[C@@H]1CO1)C1CO1

InChI: InChI=1S/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2/t5-,6+

InChI Key: HTJFSXYVAKSPNF-OLQVQODUSA-N

Physiochemical Descriptor:

Formula: C17 H28 O4

Molecular weight: 296.402

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 13

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1
InChIKey	InChI	1.06	JCUWUSJETGUZTN-XAYFXWAJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)OC/C=C(C)/CC[C@@H]1O[C@@]1(C)CC[C@H]2OC2(C)C
SMILES	CACTVS	3.385	CC(=O)OCC=C(C)CC[CH]1O[C]1(C)CC[CH]2OC2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C/C(=C\COC(=O)C)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCOC(=O)C)CCC1C(O1)(C)CCC2C(O2)(C)C