ISDA: 9M82

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOQ

IUPAC Name: Kinsenoside

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H](O[C@H]2CCCCO2)CO1

InChI: InChI=1S/C9H14O4/c10-8-5-7(6-12-8)13-9-3-1-2-4-11-9/h7,9H,1-6H2/t7-,9+/m1/s1

InChI Key: ZHXWAVZGFYVIDX-APPZFPTMSA-N

Physiochemical Descriptor:

Formula: C10 H16 O8

Molecular weight: 264.229

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2/t4-,5-,7-,8+,9-,10-/m1/s1
InChIKey	InChI	1.06	MQEPWBMWFIVRPS-ZGSHZZHUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](O[CH]2COC(=O)C2)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@H](COC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	C1C(COC1=O)OC2C(C(C(C(O2)CO)O)O)O

Chemical Database Mapping