ChemSpider 2D Image | (1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13bR,15bS)-1-Hydroxy-1,2,6a,6b,9,9,11,11,13a-nonamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,3]dioxole-4a(2H)-carboxylic acid | C33H52O5

(1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13bR,15bS)-1-Hydroxy-1,2,6a,6b,9,9,11,11,13a-nonamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,3]dioxole-4a(2H)-carboxylic acid

  • Molecular FormulaC33H52O5
  • Average mass528.763 Da
  • Monoisotopic mass528.381470 Da
  • ChemSpider ID28424523

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13bR,15bS)-1-Hydroxy-1,2,6a,6b,9,9,11,11,13a-nonamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,3]dioxol-4a(2H)-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13bR,15bS)-1-Hydroxy-1,2,6a,6b,9,9,11,11,13a-nonamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,3]dioxole-4a(2H)-carboxylic acid [ACD/IUPAC Name]
Acide (1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13bR,15bS)-1-hydroxy-1,2,6a,6b,9,9,11,11,13a-nonaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadécahydropicéno[2,3-d][1,3]dioxole-4a(2H)-carbo xylique [French] [ACD/IUPAC Name]
Piceno[2,3-d][1,3]dioxole-4a(2H)-carboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,9a,12a,13,13a,13b,14,15b-octadecahydro-1-hydroxy-1,2,6a,6b,9,9,11,11,13a-nonamethyl-, (1R,2R,4aS,6aS,6bR,8aR,9aS,12aR,13aR,13 bR,15bS)- [ACD/Index Name]
[220880-90-0] [RN]
2,3-O-Isopropylidenyl euscaphic acid
220880-90-0 [RN]
MFCD20260786

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 184.6±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 48010.68
ACD/KOC (pH 5.5): 38840.34
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 758.41
ACD/KOC (pH 7.4): 613.55
Polar Surface Area: 76 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 457.9±5.0 cm3

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