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Casrn : 98509-73-0

MolName : Potassium (5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl}hept-5-enoate (non-preferred name)

MolecularFormula : K.C20H31O5

Smiles : CCCCC[C@@H](/C=C/[C@H]1O[C@@H](C2)O[C@@H]2[C@@H]1C/C=C\CCCC([O-])=O)O.[K+]

InChI : InChI=1S/C20H32O5.K/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23;/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23);/q;+1/p-1/t15-,16+,17+,18-,20+;/m0./s1

InChIK : FLQDUCSUDZWQQM-GHGQVLIRSA-M

CanonicalSyTyLFy : b38c13eae352958e

TotalMolweight : 390.559

Molweight : 351.461

MonoisotopicMass : 351.21715

CLogP : 1.8625

CLogS : -3.825

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 289.73

Relative PSA : 0.20854

PolarSurfaceArea : 78.82

Druglikeness : -13.746

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.72

Molecula Flexibility : 0.62975

Molecular Complexity : 0.77117

Fragments : 2

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 5

Rotatable Bond : 12

Rings Closures : 2

Small Rings : 3

Sp3Atoms : 19

AcidicOxygens : 1

StereoCon : this enantiomer