ISDA: 7I90

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6F

IUPAC Name: (6S)-6-(2-bromophenyl)-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 Br O3

Molecular weight: 321.166

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6S)-6-(2-bromophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{S})-6-(2-bromophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccccc1C1Cc2occ(c2CC1)C(=O)O
InChI	InChI	1.06	InChI=1S/C15H13BrO3/c16-13-4-2-1-3-10(13)9-5-6-11-12(15(17)18)8-19-14(11)7-9/h1-4,8-9H,5-7H2,(H,17,18)/t9-/m0/s1
InChIKey	InChI	1.06	ZVFGDXCBFXDUHE-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3ccccc3Br
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3ccccc3Br
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)[C@H]2CCc3c(coc3C2)C(=O)O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C2CCc3c(coc3C2)C(=O)O)Br