ISDA: 9RL9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6R

IUPAC Name: (6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@H]2CCc3ccoc3C2)cc1

InChI: InChI=1S/C14H14O/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13/h1-5,8-9,13H,6-7,10H2/t13-/m0/s1

InChI Key: DHZOPZQEXUFNBH-ZDUSSCGKSA-N

Physiochemical Descriptor:

Formula: C15 H13 Cl O3

Molecular weight: 276.715

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{S})-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)C1Cc2occ(c2CC1)C(=O)O
InChI	InChI	1.06	InChI=1S/C15H13ClO3/c16-11-4-1-9(2-5-11)10-3-6-12-13(15(17)18)8-19-14(12)7-10/h1-2,4-5,8,10H,3,6-7H2,(H,17,18)/t10-/m0/s1
InChIKey	InChI	1.06	PBGHQJXLVPEPBJ-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@H]2CCc3c(coc3C2)C(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C2CCc3c(coc3C2)C(=O)O)Cl