ISDA: 7I93

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6U

IUPAC Name: (6R)-6-(4-chloro-2-methoxyphenyl)-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-/m1/s1

InChI Key: DHZOPZQEXUFNBH-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C16 H15 Cl O4

Molecular weight: 306.741

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6R)-6-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{R})-6-(4-chloranyl-2-methoxy-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(C2Cc3occ(c3CC2)C(=O)O)c(OC)c1
InChI	InChI	1.06	InChI=1S/C16H15ClO4/c1-20-14-7-10(17)3-5-11(14)9-2-4-12-13(16(18)19)8-21-15(12)6-9/h3,5,7-9H,2,4,6H2,1H3,(H,18,19)/t9-/m1/s1
InChIKey	InChI	1.06	TWCCLWVYFQJEIX-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Cl)ccc1[C@@H]2CCc3c(C2)occ3C(O)=O
SMILES	CACTVS	3.385	COc1cc(Cl)ccc1[CH]2CCc3c(C2)occ3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1[C@@H]2CCc3c(coc3C2)C(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1C2CCc3c(coc3C2)C(=O)O)Cl