ChemSpider 2D Image | (3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-Acetoxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoate | C34H52O7

(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-Acetoxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoate

  • Molecular FormulaC34H52O7
  • Average mass572.773 Da
  • Monoisotopic mass572.371277 Da
  • ChemSpider ID8802283

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-Acetoxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoate [ACD/IUPAC Name]
(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-Acetoxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl-3-hydroxypentanoat [German] [ACD/IUPAC Name]
3-Hydroxypentanoate de (3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-acétoxyéthyl)-3,5b,8,11a,13a-pentaméthyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadécahydrochryséno[1,2-c]furan-13- yle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-, (3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[1-(acetyloxy)ethyl]-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3,5b,8,11a,13a-pentamethyl-1-oxochryseno[1,2-c] furan-13-yl ester [ACD/Index Name]
honulactone I

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 201.9±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82252.16
ACD/KOC (pH 5.5): 114773.76
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82252.16
ACD/KOC (pH 7.4): 114773.76
Polar Surface Area: 99 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 494.2±5.0 cm3

Click to predict properties on the Chemicalize site


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