ChemSpider 2D Image | (1R,3aS,4Z,6R,8S,8aR,9S,12aS,13R,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraacetate | C30H40O13

(1R,3aS,4Z,6R,8S,8aR,9S,12aS,13R,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraacetate

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID9040270

  • 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,6R,8S,8aR,9S,12aS,13R,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraacetate [ACD/IUPAC Name]
(1R,3aS,4Z,6R,8S,8aR,9S,12aS,13R,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl-tetraacetat [German] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 6,8,9,13-tetrakis(acetyloxy)-5-[(acetyloxy)methyl]-3a,6,7,8,8a,9,10,12a,13,13a-decahydro-13a-hydroxy-1,8a,12-trimethyl-, (1R,3aS,4Z,6R,8S,8aR,9S,12aS,13R,13a S)- [ACD/Index Name]
Tetraacétate de (1R,3aS,4Z,6R,8S,8aR,9S,12aS,13R,13aS)-5-(acétoxyméthyl)-13a-hydroxy-1,8a,12-triméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furane-6,8,9,13-tétray le [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 198.2±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 146.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.90
ACD/KOC (pH 5.5): 555.15
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.90
ACD/KOC (pH 7.4): 555.10
Polar Surface Area: 178 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 468.1±5.0 cm3

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