ISDA: 28HW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J0D

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

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(O[C@H]1CCO[C@@H](Oc2ccccc2)C1)c1ccccc1

InChI: InChI=1S/C17H18O5S/c18-23(19,16-9-5-2-6-10-16)22-15-11-12-20-17(13-15)21-14-7-3-1-4-8-14/h1-10,15,17H,11-13H2/t15-,17-/m0/s1

InChI Key: VBCDBWDTCLNHCS-RDJZCZTQSA-N

Physiochemical Descriptor:

Formula: C20 H24 O9 S

Molecular weight: 440.464

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 30

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)-3,5-bis(oxidanyl)oxan-4-yl] 4-methylbenzenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24O9S/c1-12-3-9-15(10-4-12)30(24,25)29-19-17(22)16(11-21)28-20(18(19)23)27-14-7-5-13(26-2)6-8-14/h3-10,16-23H,11H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKey	InChI	1.06	YFEDZNMUBHKJAL-UJMXGEILSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1
SMILES	CACTVS	3.385	COc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O[S](=O)(=O)c3ccc(C)cc3)[CH]2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)Oc3ccc(cc3)OC)CO)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)OC2C(C(OC(C2O)Oc3ccc(cc3)OC)CO)O