ISDA: 7G15

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WYO

IUPAC Name: (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OCC2CCCCC2)cc1

InChI: InChI=1S/C13H18O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2

InChI Key: ZETPYKRXIXPMQA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 Cl2 O3

Molecular weight: 303.181

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{S},2~{R})-2-[[3,4-bis(chloranyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m0/s1
InChIKey	InChI	1.06	QHYRPWZFRRIKQC-ONGXEEELSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(Cl)c2
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	168300915