ChemSpider 2D Image | (1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-13,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-10-(propionyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9-diyl dibutanoate | C31H46O10

(1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-13,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-10-(propionyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9-diyl dibutanoate

  • Molecular FormulaC31H46O10
  • Average mass578.691 Da
  • Monoisotopic mass578.309082 Da
  • ChemSpider ID4947017

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-13,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-10-(propionyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9-diyl dibutanoate [ACD/IUPAC Name]
(1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-13,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-10-(propionyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9-diyl-dibutanoat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydro-13,13a-dihydroxy-1,5,8a,12-tetramethyl-2-oxo-10-(1-oxopropoxy)benzo[4,5]cyclodeca[1,2-b]furan-8,9-diy l ester [ACD/Index Name]
Dibutanoate de (1R,3aS,4Z,8S,8aS,9R,10R,12aS,13S,13aR)-13,13a-dihydroxy-1,5,8a,12-tétraméthyl-2-oxo-10-(propionyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furane-8,9-di yle [French] [ACD/IUPAC Name]
90052-74-7 [RN]
cavernulinine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 201.0±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1301.14
ACD/KOC (pH 5.5): 5899.72
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1301.07
ACD/KOC (pH 7.4): 5899.43
Polar Surface Area: 146 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 476.0±5.0 cm3

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