ISDA: 9ZPJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3P

IUPAC Name: (3R)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]octanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCO1

InChI: InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChI Key: YEJRWHAVMIAJKC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H21 N O4

Molecular weight: 243.299

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]octanamide
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-oxidanyl-~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]octanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1OCCC1NC(=O)CC(O)CCCCC
InChI	InChI	1.06	InChI=1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)/t9-,10+/m1/s1
InChIKey	InChI	1.06	XCZVBYOXRSFQBH-ZJUUUORDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O
SMILES	CACTVS	3.385	CCCCC[CH](O)CC(=O)N[CH]1CCOC1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCC[C@H](CC(=O)N[C@H]1CCOC1=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCC(CC(=O)NC1CCOC1=O)O