ISDA: 28RY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZ9

IUPAC Name: p-Methoxyphenyl 3-O-benzyl-beta-D-galactopyranoside

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CO[C@H]2CCO[C@@H](Oc3ccccc3)C2)cc1

InChI: InChI=1S/C18H20O3/c1-3-7-15(8-4-1)14-20-17-11-12-19-18(13-17)21-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1

InChI Key: YILDAQSOZYWTTK-ROUUACIJSA-N

Physiochemical Descriptor:

Formula: C20 H24 O7

Molecular weight: 376.400

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-oxane-3,5-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24O7/c1-24-14-7-9-15(10-8-14)26-20-18(23)19(17(22)16(11-21)27-20)25-12-13-5-3-2-4-6-13/h2-10,16-23H,11-12H2,1H3/t16-,17+,18-,19+,20-/m1/s1
InChIKey	InChI	1.06	CZPFTCBIXZWFIZ-UJMXGEILSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@H]2O)cc1
SMILES	CACTVS	3.385	COc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](OCc3ccccc3)[CH]2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)OC2C(C(C(C(O2)CO)O)OCc3ccccc3)O