ChemSpider 2D Image | (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0~1,16~.0~2,14~.0~4,13~.0~5,9~.0~20,24~]hexacosa-3,25-diene-7,22-dione | C30H40O6

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

  • Molecular FormulaC30H40O6
  • Average mass496.635 Da
  • Monoisotopic mass496.282501 Da
  • ChemSpider ID30988540

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-dien-7,22-dion [German] [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexaméthyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diène-7,22-dione [French] [ACD/IUPAC Name]
2H-7,13b-Ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S ,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)- [ACD/Index Name]
Absinthin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 230.8±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.58
ACD/KOC (pH 5.5): 882.84
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.58
ACD/KOC (pH 7.4): 882.84
Polar Surface Area: 93 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 382.1±5.0 cm3

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