ISDA: 9OZM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EP8

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CC2)cc1

InChI: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2

InChI Key: VFSFCYAQBIPUSL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H18 O4

Molecular weight: 262.301

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18O4/c1-9(2)8-11-12(10-6-4-3-5-7-10)15(11,13(16)17)14(18)19/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKey	InChI	1.06	HKOSEWDQWLZXQW-NEPJUHHUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@@H]1[C@H](c2ccccc2)C1(C(O)=O)C(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH]1[CH](c2ccccc2)C1(C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H]1[C@@H](C1(C(=O)O)C(=O)O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC1C(C1(C(=O)O)C(=O)O)c2ccccc2