ISDA: 9WW2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCA

IUPAC Name: (2~{R},3~{S})-2-(2-hydroxyphenyl)-8-methoxy-2,3,5,7-tetrakis(oxidanyl)-3~{H}-chromen-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC(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-/m0/s1

InChI Key: ZONYXWQDUYMKFB-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C16 H14 O8

Molecular weight: 334.278

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S})-2-(2-hydroxyphenyl)-8-methoxy-2,3,5,7-tetrakis(oxidanyl)-3~{H}-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14O8/c1-23-13-10(19)6-9(18)11-12(20)15(21)16(22,24-14(11)13)7-4-2-3-5-8(7)17/h2-6,15,17-19,21-22H,1H3/t15-,16+/m0/s1
InChIKey	InChI	1.06	SMRWUUZAFRVQAH-JKSUJKDBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc(O)c2C(=O)[C@H](O)[C@](O)(Oc12)c3ccccc3O
SMILES	CACTVS	3.385	COc1c(O)cc(O)c2C(=O)[CH](O)[C](O)(Oc12)c3ccccc3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1c(cc(c2c1O[C@@]([C@H](C2=O)O)(c3ccccc3O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1c(cc(c2c1OC(C(C2=O)O)(c3ccccc3O)O)O)O