ChemSpider 2D Image | (6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one | C21H30O5

(6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID21170538

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6R)-3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6R)-3,5,6-Trihydroxy-4-(3-méthylbutanoyl)-2,6-bis(3-méthyl-2-butén-1-yl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-2,6-bis(3-methyl-2-buten-1-yl)-4-(3-methyl-1-oxobutyl)-, (6R)- [ACD/Index Name]
247-725-0 [EINECS]
26472-41-3 [RN]
(6R)-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463491/
humulon
Humulone [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KHB4767H3K [DBID]
50247_FLUKA [DBID]
UNII:KHB4767H3K [DBID]
UNII-KHB4767H3K [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 253.8±25.2 °C
Index of Refraction: 1.558
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 48.06
ACD/KOC (pH 5.5): 207.84
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 4.74
Polar Surface Area: 95 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 313.1±3.0 cm3

Click to predict properties on the Chemicalize site


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