ChemSpider 2D Image | (2S,3aS,3bR,4S,4'S,7aR,7bS)-4',7-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-7b-phenyl-4'-vinyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione | C31H38O4

(2S,3aS,3bR,4S,4'S,7aR,7bS)-4',7-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-7b-phenyl-4'-vinyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID28287896

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,3aS,3bR,4S,4'S,7aR,7bS)-4',7-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-7b-phenyl-4'-vinyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione [ACD/IUPAC Name]
Spiro[benzo[3,4]cyclobuta[1,2-b]furan-2(3H),3'(2'H)-furan]-2',3-dione, 4-[(1R)-1,5-dimethyl-4-hexen-1-yl]-4'-ethenyl-3a,3b,4,4',5,5',7a,7b-octahydro-4',7-dimethyl-7b-phenyl-, (2S,3aS,3bR,4S,4'S,7aR,7b S)- [ACD/Index Name]
biyouyanagin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 256.2±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 261421.17
ACD/KOC (pH 5.5): 262607.28
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 261421.17
ACD/KOC (pH 7.4): 262607.28
Polar Surface Area: 53 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 413.7±5.0 cm3

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