(1S,4S,12S,13R,16R,17R)-17-(Hydroxymethyl)-12-Methyl-8-Oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]Nonadeca-5(9),6-Dien-17-Ol

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Properties Simple | Detailed

Formula C20H28O3
IUPAC Name (1s,4s,12s,13r,16r,17r)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0 1,13 .0 4,12 .0 5,9 ]nonadeca-5(9),6-dien-17-ol
Molecular Mass 316.435 g·mol−1
Heat of Formation -552.2 ± 16.7 kJ·mol−1
Dipole Moment 2.22 ± 1.08 D
Volume 387.48 Å 3
Surface Area 305.39 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.66 ± eV
Point Group Symmetry C1
Synonyms
  • 5a,8-methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bs,5as,7r,8r,10ar,10bs)-
  • 5a,8-methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bs-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-
  • cafestol
CAS Number(s)
  • 469-83-0
InChIKey DNJVYWXIDISQRD-HWUKTEKMSA-N
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