ChemSpider 2D Image | 2-[(2R,4R,5R,6R,10R,13S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic acid | C31H46O6

2-[(2R,4R,5R,6R,10R,13S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic acid

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID57256918

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

2-[(2R,4R,5R,6R,10R,13S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
2-[(2R,4R,5R,6R,10R,13S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
3b,5a-Etheno-1H-benz[c]indeno[5,4-e][1,2]dioxin-1-acetic acid, 2,3,3a,6,7,8,9,9a,11,11a-decahydro-2,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-α-(4-methyl-3-methylenepentyl)-, (1R,2R,3aR,7S,9aR,11aR)- [ACD/Index Name]
Acide 2-[(2R,4R,5R,6R,10R,13S)-4,13-dihydroxy-2,6,10,14,14-pentaméthyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadéca-8,18-dién-5-yl]-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
(2R)-2-[(2R,4R,5R,6R,10R,13S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid
943225-53-4 [RN]
Peroxydehydrotumulosic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 196.9±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1354.16
ACD/KOC (pH 5.5): 3147.78
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 21.29
ACD/KOC (pH 7.4): 49.49
Polar Surface Area: 96 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

Click to predict properties on the Chemicalize site


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