ISDA: 28RU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J0A

IUPAC Name: Methyl 3-O-toluensulfonyl-beta-D-galactopyranoside

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(OC1CCOCC1)c1ccccc1

InChI: InChI=1S/C11H14O4S/c12-16(13,11-4-2-1-3-5-11)15-10-6-8-14-9-7-10/h1-5,10H,6-9H2

InChI Key: UBFGDGIYTAVRHC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 O8 S

Molecular weight: 348.369

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl] 4-methylbenzenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20O8S/c1-8-3-5-9(6-4-8)23(18,19)22-13-11(16)10(7-15)21-14(20-2)12(13)17/h3-6,10-17H,7H2,1-2H3/t10-,11+,12-,13+,14-/m1/s1
InChIKey	InChI	1.06	OHNUVTOTNGCNBD-XHJNMGKDSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](=O)(=O)c2ccc(C)cc2)[C@H]1O
SMILES	CACTVS	3.385	CO[CH]1O[CH](CO)[CH](O)[CH](O[S](=O)(=O)c2ccc(C)cc2)[CH]1O
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)OC)CO)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)OC2C(C(OC(C2O)OC)CO)O