ISDA: 7I9E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6N

IUPAC Name: (6S)-6-(2,6-dimethoxyphenyl)-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: C17 H18 O5

Molecular weight: 302.322

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cccc(OC)c1C1Cc2occ(c2CC1)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H18O5/c1-20-13-4-3-5-14(21-2)16(13)10-6-7-11-12(17(18)19)9-22-15(11)8-10/h3-5,9-10H,6-8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKey	InChI	1.06	GTWLJIFXXFHBSF-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(OC)c1[C@H]2CCc3c(C2)occ3C(O)=O
SMILES	CACTVS	3.385	COc1cccc(OC)c1[CH]2CCc3c(C2)occ3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1[C@H]2CCc3c(coc3C2)C(=O)O)OC
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1C2CCc3c(coc3C2)C(=O)O)OC