ChemSpider 2D Image | (2R,3S)-5-Butoxy-3-(butoxycarbonyl)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-oxopentanoic acid (non-preferred name) | C29H48O8

(2R,3S)-5-Butoxy-3-(butoxycarbonyl)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-oxopentanoic acid (non-preferred name)

  • Molecular FormulaC29H48O8
  • Average mass524.687 Da
  • Monoisotopic mass524.334900 Da
  • ChemSpider ID78441973

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3S)-5-Butoxy-3-(butoxycarbonyl)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]methoxy}-5-oxopentansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S)-5-Butoxy-3-(butoxycarbonyl)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2R,3S)-5-butoxy-3-(butoxycarbonyl)-2-{[(1S,4aR,5R,8aS)-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]méthoxy}-5-oxopentanoïque (non-preferred name) [French] [ACD/IUPAC Name]
L-threo-Pentaric acid, 3-(butoxycarbonyl)-4-O-[[(1S,4aR,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]methyl]-2,3-dideoxy-, 1-butyl ester [ACD/Index Name]
Cryptoporic acid R

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 193.8±25.0 °C
Index of Refraction: 1.513
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 69.45
ACD/KOC (pH 5.5): 150.77
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 3.93
ACD/KOC (pH 7.4): 8.53
Polar Surface Area: 119 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 467.0±5.0 cm3

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