ChemSpider 2D Image | (3aR,5aR,6S,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]indene-6,9-diol | C20H32O3

(3aR,5aR,6S,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]indene-6,9-diol

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID78439742

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,5aR,6S,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6,9-diol [German] [ACD/IUPAC Name]
(3aR,5aR,6S,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]indene-6,9-diol [ACD/IUPAC Name]
(3aR,5aR,6S,9R,10aR)-8-(Hydroxyméthyl)-1-isopropyl-3a,5a-diméthyl-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indène-6,9-diol [French] [ACD/IUPAC Name]
Cyclohept[e]indene-6,9-diol, 2,3,3a,4,5,5a,6,9,10,10a-decahydro-8-(hydroxymethyl)-3a,5a-dimethyl-1-(1-methylethyl)-, (3aR,5aR,6S,9R,10aR)- [ACD/Index Name]
(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]indene-6,9-diol
70116-99-3 [RN]
Cyathatriol
  • Miscellaneous

    • Chemical Class:

      A tricyclic diterpenoid with formula C20H32O3. It is produced by the bird's nest fungus Cyathus earlei. ChEBI CHEBI:194349

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 213.5±23.3 °C
Index of Refraction: 1.565
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1618.75
ACD/KOC (pH 5.5): 6898.10
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1618.75
ACD/KOC (pH 7.4): 6898.09
Polar Surface Area: 61 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 282.8±5.0 cm3

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