ISDA: 9UM2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EP1

IUPAC Name: (6~{a}~{R},11~{a}~{R})-9-methoxy-6~{a},11~{a}-dihydro-6~{H}-[1]benzofuro[3,2-c]chromen-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)O[C@H]1c3ccccc3OC[C@@H]21

InChI: InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2/t12-,15-/m0/s1

InChI Key: LZEPVVDVBJUKSG-WFASDCNBSA-N

Physiochemical Descriptor:

Formula: C16 H14 O4

Molecular weight: 270.280

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{a}~{R},11~{a}~{R})-9-methoxy-6~{a},11~{a}-dihydro-6~{H}-[1]benzofuro[3,2-c]chromen-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
InChIKey	InChI	1.06	NSRJSISNDPOJOP-BBRMVZONSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1
SMILES	CACTVS	3.385	COc1ccc2[CH]3COc4cc(O)ccc4[CH]3Oc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)O[C@@H]3[C@H]2COc4c3ccc(c4)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)OC3C2COc4c3ccc(c4)O

Chemical Database Mapping