ISDA: 21JM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E25

IUPAC Name: (1~{S},2~{R})-cyclohexa-3,5-diene-1,2-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=CCCC=C1

InChI: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

InChI Key: MGNZXYYWBUKAII-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H8 O2

Molecular weight: 112.127

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{S},2~{R})-cyclohexa-3,5-diene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+
InChIKey	InChI	1.06	YDRSQRPHLBEPTP-OLQVQODUSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C=CC=C[C@@H]1O
SMILES	CACTVS	3.385	O[CH]1C=CC=C[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1=C[C@H]([C@H](C=C1)O)O
SMILES	OpenEye OEToolkits	2.0.7	C1=CC(C(C=C1)O)O

Chemical Database Mapping