ISDA: 9P05

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQA

IUPAC Name: (2~{R},3~{R})-2-[(3-hydroxyphenyl)methyl]-3-phenyl-cyclopropane-1,1-dicarboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[C@H]2C[C@H]2c2ccccc2)cc1

InChI: InChI=1S/C16H16/c1-3-7-13(8-4-1)11-15-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

InChI Key: ARBKNNZVMINNDZ-HOTGVXAUSA-N

Physiochemical Descriptor:

Formula: C18 H16 O5

Molecular weight: 312.317

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16O5/c19-13-8-4-5-11(9-13)10-14-15(12-6-2-1-3-7-12)18(14,16(20)21)17(22)23/h1-9,14-15,19H,10H2,(H,20,21)(H,22,23)/t14-,15+/m1/s1
InChIKey	InChI	1.06	PIPIBDYBFSTNIZ-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(C[C@@H]2[C@H](c3ccccc3)C2(C(O)=O)C(O)=O)c1
SMILES	CACTVS	3.385	Oc1cccc(C[CH]2[CH](c3ccccc3)C2(C(O)=O)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2[C@H](C2(C(=O)O)C(=O)O)Cc3cccc(c3)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2C(C2(C(=O)O)C(=O)O)Cc3cccc(c3)O