[(1S)-2-(Hydroxymethyl)-6,6-Dimethyl-4-Oxo-2-Cyclohexen-1-Yl]Methyl β-D-Mannopyranoside

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Properties Simple | Detailed

Formula C16H26O8
IUPAC Name (4s)-3-(hydroxymethyl)-5,5-dimethyl-4-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]cyclohex-2-en-1-one
Molecular Mass 346.373 g·mol−1
Heat of Formation -1490.4 ± 16.7 kJ·mol−1
Dipole Moment 3.31 ± 1.08 D
Volume 409.42 Å 3
Surface Area 327.57 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-3-(hydroxymethyl)-5,5-dimethyl-4-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-1-cyclohex-2-enone
  • (4s)-3-(hydroxymethyl)-5,5-dimethyl-4-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
  • (4s)-3-(hydroxymethyl)-5,5-dimethyl-4-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]cyclohex-2-en-1-one
  • (4s)-5,5-dimethyl-3-methylol-4-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]cyclohex-2-en-1-one
  • jasminoside g
InChIKey KOMHTYYQRGPWLA-PMXAPFLYSA-N
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