ChemSpider 2D Image | (+)-cis-isohumulone | C21H30O5

(+)-cis-isohumulone

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID29368047

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-cis-isohumulone
(4S,5R)-3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-buten-1-yl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
(4S,5R)-3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-buten-1-yl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one [ACD/IUPAC Name]
(4S,5R)-3,4-Dihydroxy-2-(3-méthylbutanoyl)-5-(3-méthyl-2-butén-1-yl)-4-(4-méthyl-3-pentenoyl)-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4S,5R)- [ACD/Index Name]
35928-10-0 [RN]
860020-69-5 [RN]
(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
25522-96-7 [RN]
cis-isohumulone
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8K086L4VG6 [DBID]
J67D7DB79K [DBID]
UNII:8K086L4VG6 [DBID]
UNII:J67D7DB79K [DBID]
  • Miscellaneous

    • Chemical Class:

      A cyclic ketone that is the naturally occurring (4<stereo>S</stereo>,5<stereo>R</stereo>) enantiomer of the <stereo>cis</stereo>-isomer of isohumolone, produced during the brewing process due to therm al isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. ChEBI CHEBI:73236
      A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to therm; al isomerism, which converts humulones to isohumu lones via an acyloin-type ring contraction. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73236
      A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulo nes via an acyloin-type ring contraction. ChEBI CHEBI:73236

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 530.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 288.7±26.6 °C
Index of Refraction: 1.537
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 92 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 319.2±3.0 cm3

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