ChemSpider 2D Image | (1R,3R,4aR,5R,6S,7R,8R,8aR)-7-Acetoxy-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-8-yl (2E)-2-methyl-2-butenoate | C27H44O9

(1R,3R,4aR,5R,6S,7R,8R,8aR)-7-Acetoxy-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-8-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC27H44O9
  • Average mass512.633 Da
  • Monoisotopic mass512.298523 Da
  • ChemSpider ID8990933
  • 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,3R,4aR,5R,6S,7R,8R,8aR)-7-Acetoxy-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-8-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,3R,4aR,5R,6S,7R,8R,8aR)-7-Acetoxy-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-8-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,3R,4aR,5R,6S,7R,8R,8aR)-7-acétoxy-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxyméthyl)pentyl]-8a-(hydroxyméthyl)-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-8-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,3R,4aR,5R,6S,7R,8R,8aR)-7-(acetyloxy)octahydro-3-hydroxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-8- yl ester, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 205.4±25.0 °C
Index of Refraction: 1.552
Molar Refractivity: 132.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.45
ACD/KOC (pH 5.5): 223.69
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.45
ACD/KOC (pH 7.4): 223.69
Polar Surface Area: 146 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 413.4±5.0 cm3

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