ISDA: 9W13

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ET9

IUPAC Name: (4S,6R,12E)-4-methyl-6,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC/C=C/c2ccccc2C(=O)OCCCC1

InChI: InChI=1S/C17H20O3/c18-15-10-3-1-2-8-14-9-4-5-12-16(14)17(19)20-13-7-6-11-15/h2,4-5,8-9,12H,1,3,6-7,10-11,13H2/b8-2+

InChI Key: MUFHNCBMIDMOLW-KRXBUXKQSA-N

Physiochemical Descriptor:

Formula: C18 H22 O6

Molecular weight: 334.364

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{S},6~{R},12~{E})-4-methyl-6,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h3,5,8,10-11,14,20-22H,2,4,6-7,9H2,1H3/b5-3+/t11-,14+/m0/s1
InChIKey	InChI	1.06	GJFPDPNMJOCHCT-IVDNPREJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](O)CC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
SMILES	CACTVS	3.385	C[CH]1C[CH](O)CC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C[C@H](CC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(CC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	51419157
ZINC	ZINC000006066602