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(2S,6S)2-(1(S)-Hydroxyheptyl)-6-hydroxyoctahydrobenzopyran-5-one isomer

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(2S,6S)2-(1(S)-Hydroxyheptyl)-6-hydroxyoctahydrobenzopyran-5-one isomer
SpectraBase Compound ID HRJkTigPhCB
InChI InChI=1S/C16H26O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h12-13,15,17-18H,2-10H2,1H3/t12-,13-,15-/m0/s1
InChIKey DBHKSXOQHMQCAS-YDHLFZDLSA-N
Mol Weight 282.38 g/mol
Molecular Formula C16H26O4
Exact Mass 282.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 57DixtuO7kl
Name (2S,6S)2-(1(S)-Hydroxyheptyl)-6-hydroxyoctahydrobenzopyran-5-one isomer
Comments Computed using HOSE algorithm
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Exact Mass 282.183109313 u
Formula C16H26O4
InChI InChI=1S/C16H26O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h12-13,15,17-18H,2-10H2,1H3/t12-,13-,15-/m0/s1
InChIKey DBHKSXOQHMQCAS-YDHLFZDLSA-N
SMILES C12=C(O[C@@](CC2)([C@@](O)(CCCCCC)[H])[H])CC[C@@](C1=O)(O)[H]