ISDA: 7I98

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6Q

IUPAC Name: (6S)-6-{2-[(propan-2-yl)oxy]phenyl}-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: C18 H20 O4

Molecular weight: 300.349

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6S)-6-{2-[(propan-2-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{S})-6-(2-propan-2-yloxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Oc1ccccc1C1Cc2occ(c2CC1)C(=O)O
InChI	InChI	1.06	InChI=1S/C18H20O4/c1-11(2)22-16-6-4-3-5-13(16)12-7-8-14-15(18(19)20)10-21-17(14)9-12/h3-6,10-12H,7-9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey	InChI	1.06	MUMINDCSKCCHKZ-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccccc1[C@H]2CCc3c(C2)occ3C(O)=O
SMILES	CACTVS	3.385	CC(C)Oc1ccccc1[CH]2CCc3c(C2)occ3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1ccccc1[C@H]2CCc3c(coc3C2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1ccccc1C2CCc3c(coc3C2)C(=O)O