ISDA: 7I92

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6T

IUPAC Name: (6S)-6-(2-phenoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2[C@H]2CCc3ccoc3C2)cc1

InChI: InChI=1S/C20H18O2/c1-2-6-17(7-3-1)22-19-9-5-4-8-18(19)16-11-10-15-12-13-21-20(15)14-16/h1-9,12-13,16H,10-11,14H2/t16-/m0/s1

InChI Key: WVHHATCTDDITGM-INIZCTEOSA-N

Physiochemical Descriptor:

Formula: C21 H18 O4

Molecular weight: 334.365

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1coc2CC(CCc21)c1ccccc1Oc1ccccc1
InChI	InChI	1.06	InChI=1S/C21H18O4/c22-21(23)18-13-24-20-12-14(10-11-17(18)20)16-8-4-5-9-19(16)25-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,22,23)/t14-/m0/s1
InChIKey	InChI	1.06	LZCPACJQIBRJHJ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3ccccc3Oc4ccccc4
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3ccccc3Oc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccccc2[C@H]3CCc4c(coc4C3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccccc2C3CCc4c(coc4C3)C(=O)O