ISDA: 9RHV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J01

IUPAC Name: (1~{S},2~{R},3~{S},4~{R},6~{R})-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@H]2O[C@H]2C1

InChI: InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2/t5-,6+

InChI Key: ZWAJLVLEBYIOTI-OLQVQODUSA-N

Physiochemical Descriptor:

Formula: C6 H10 O4

Molecular weight: 146.141

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{R},3~{S},4~{R},6~{R})-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H10O4/c7-2-1-3-6(10-3)5(9)4(2)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey	InChI	1.06	NIYWTJIYWNRVQU-VFUOTHLCSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C[C@H]2O[C@H]2[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	O[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C1C(C(C(C2C1O2)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	11147797