ChemSpider 2D Image | (2aR,4aR,10R,10aS,13aS)-10-Isopropyl-2,2,4a,6,6,8,8-heptamethyl-13-methylene-2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodecahydrocyclobuta[6,7]cyclonona[1,2-b]chromene-7,9(1H,8H)-dione | C29H44O3

(2aR,4aR,10R,10aS,13aS)-10-Isopropyl-2,2,4a,6,6,8,8-heptamethyl-13-methylene-2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodecahydrocyclobuta[6,7]cyclonona[1,2-b]chromene-7,9(1H,8H)-dione

  • Molecular FormulaC29H44O3
  • Average mass440.658 Da
  • Monoisotopic mass440.329041 Da
  • ChemSpider ID84487599

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2aR,4aR,10R,10aS,13aS)-10-Isopropyl-2,2,4a,6,6,8,8-heptamethyl-13-methylen-2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodecahydrocyclobuta[6,7]cyclonona[1,2-b]chromen-7,9(1H,8H)-dion [German] [ACD/IUPAC Name]
(2aR,4aR,10R,10aS,13aS)-10-Isopropyl-2,2,4a,6,6,8,8-heptamethyl-13-methylene-2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodecahydrocyclobuta[6,7]cyclonona[1,2-b]chromene-7,9(1H,8H)-dione [ACD/IUPAC Name]
(2aR,4aR,10R,10aS,13aS)-10-Isopropyl-2,2,4a,6,6,8,8-heptaméthyl-13-méthylène-2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodécahydrocyclobuta[6,7]cyclonona[1,2-b]chromène-7,9(1H,8H)-dione [French] [ACD/IUPAC Name]
Benzo[b]cyclobuta[5,6]cyclonona[1,2-e]pyran-7,9(1H,8H)-dione, 2,2a,3,4,4a,6,10,10a,11,12,13,13a-dodecahydro-2,2,4a,6,6,8,8-heptamethyl-13-methylene-10-(1-methylethyl)-, (2aR,4aR,10R,10aS,13aS)- [ACD/Index Name]
(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-propan-2-yl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
1357149-73-5 [RN]
CID 132513185
myrtucommulone K

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

Density: 1.0±0.1 g/cm3
Boiling Point: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 219.7±30.2 °C
Index of Refraction: 1.526
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 666038.31
ACD/KOC (pH 5.5): 512898.03
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 666038.31
ACD/KOC (pH 7.4): 512898.03
Polar Surface Area: 43 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 420.6±5.0 cm3

Click to predict properties on the Chemicalize site


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