ISDA: 21GT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L5J

IUPAC Name: [(2~{E})-3,7-dimethylocta-2,6-dienyl] [(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOC1

InChI: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2

InChI Key: WYURNTSHIVDZCO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H27 O8 P

Molecular weight: 366.344

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 16

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{E})-3,7-dimethylocta-2,6-dienyl] [(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H27O8P/c1-10(2)5-4-6-11(3)7-8-21-24(19,20)23-15-14(18)13(17)12(9-16)22-15/h5,7,12-18H,4,6,8-9H2,1-3H3,(H,19,20)/b11-7+/t12-,13-,14-,15+/m1/s1
InChIKey	InChI	1.06	YSLCRGJRVMNMDN-XDBUCDCOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)/C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCCC(=CCOP(=O)(O)OC1C(C(C(O1)CO)O)O)C)C