ISDA: 9GKK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XKJ

IUPAC Name: dodecyl beta-D-glucopyranoside

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H36 O6

Molecular weight: 348.475

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 18

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	dodecyl beta-D-glucopyranoside
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCCC)O)O
InChI	InChI	1.03	InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	PYIDGJJWBIBVIA-UYTYNIKBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	93321
ZINC	ZINC000095713698
SureChEMBL	SCHEMBL60522