ISDA: 28SB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J0B

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

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C18H18O4/c19-18(14-7-3-1-4-8-14)22-16-11-12-20-17(13-16)21-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1

InChI Key: CVSJPHUPRFOOQZ-IRXDYDNUSA-N

Physiochemical Descriptor:

Formula: C20 H22 O8

Molecular weight: 390.384

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 28

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] benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22O8/c1-25-13-7-9-14(10-8-13)26-20-17(23)18(16(22)15(11-21)27-20)28-19(24)12-5-3-2-4-6-12/h2-10,15-18,20-23H,11H2,1H3/t15-,16+,17-,18+,20-/m1/s1
InChIKey	InChI	1.06	FGXUIFHEXPFDSI-IHEQNBGGSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1
SMILES	CACTVS	3.385	COc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](OC(=O)c3ccccc3)[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)OC(=O)c3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)OC2C(C(C(C(O2)CO)O)OC(=O)c3ccccc3)O