ChemSpider 2D Image | (2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-Hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13- yl 3-hydroxybutanoate | C31H46O6

(2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-Hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13- yl 3-hydroxybutanoate

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID8872499

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-Hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13- yl 3-hydroxybutanoate [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[chryseno[1,2-c]fura n-8(3H),1'-cyclopropan]-13-yl ester [ACD/Index Name]
honulactone H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 212.0±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8307.93
ACD/KOC (pH 5.5): 22241.46
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8307.92
ACD/KOC (pH 7.4): 22241.43
Polar Surface Area: 93 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 422.4±5.0 cm3

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