ISDA: 9P09

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CF9

IUPAC Name: (2R,3R)-2-[(3-methoxyphenyl)methyl]-3-phenylcyclopropane-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: C19 H18 O5

Molecular weight: 326.343

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R,3R)-2-[(3-methoxyphenyl)methyl]-3-phenylcyclopropane-1,1-dicarboxylic acid
OpenEye OEToolkits	3.1.0.0	(2~{R},3~{R})-2-[(3-methoxyphenyl)methyl]-3-phenyl-cyclopropane-1,1-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)C1(C(O)=O)C(C1Cc1cccc(OC)c1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H18O5/c1-24-14-9-5-6-12(10-14)11-15-16(13-7-3-2-4-8-13)19(15,17(20)21)18(22)23/h2-10,15-16H,11H2,1H3,(H,20,21)(H,22,23)/t15-,16+/m1/s1
InChIKey	InChI	1.06	NSPQMAIUKTWPDQ-CVEARBPZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(C[C@@H]2[C@H](c3ccccc3)C2(C(O)=O)C(O)=O)c1
SMILES	CACTVS	3.385	COc1cccc(C[CH]2[CH](c3ccccc3)C2(C(O)=O)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1)C[C@@H]2[C@@H](C2(C(=O)O)C(=O)O)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1)CC2C(C2(C(=O)O)C(=O)O)c3ccccc3