ISDA: 9P08

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQC

IUPAC Name: (2~{R},3~{R})-2-(cyclohexylmethyl)-3-phenyl-cyclopropane-1,1-dicarboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2C[C@@H]2CC2CCCCC2)cc1

InChI: InChI=1S/C16H22/c1-3-7-13(8-4-1)11-15-12-16(15)14-9-5-2-6-10-14/h2,5-6,9-10,13,15-16H,1,3-4,7-8,11-12H2/t15-,16-/m0/s1

InChI Key: HDMPLPVFYHBEHK-HOTGVXAUSA-N

Physiochemical Descriptor:

Formula: C18 H22 O4

Molecular weight: 302.365

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R})-2-(cyclohexylmethyl)-3-phenyl-cyclopropane-1,1-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22O4/c19-16(20)18(17(21)22)14(11-12-7-3-1-4-8-12)15(18)13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15H,1,3-4,7-8,11H2,(H,19,20)(H,21,22)/t14-,15+/m1/s1
InChIKey	InChI	1.06	COKJADPTZBCYPZ-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1([C@H](CC2CCCCC2)[C@@H]1c3ccccc3)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C1([CH](CC2CCCCC2)[CH]1c3ccccc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2[C@H](C2(C(=O)O)C(=O)O)CC3CCCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2C(C2(C(=O)O)C(=O)O)CC3CCCCC3