ISDA: 9QHP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBK

IUPAC Name: (2~{R})-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](c2ccccc2)Oc2ccccc21

InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1

InChI Key: ZONYXWQDUYMKFB-OAHLLOKOSA-N

Physiochemical Descriptor:

Formula: C16 H14 O5

Molecular weight: 286.279

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
InChIKey	InChI	1.06	HMUJXQRRKBLVOO-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)[C@H]2CC(=O)c3c(cc(cc3O2)O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	1149877
ZINC	ZINC000000895707