ChemSpider 2D Image | (3R,4R)-4-{[(1S,4aR,5R,8aS)-5-(Acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid (non-preferred name) | C25H38O9

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

  • Molecular FormulaC25H38O9
  • Average mass482.564 Da
  • Monoisotopic mass482.251587 Da
  • ChemSpider ID78436766

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-(Acetoxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentansäure (non-preferred name) [German] [ACD/IUPAC Name]
(3R,4R)-4-{[(1S,4aR,5R,8aS)-5-(Acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
Acide (3R,4R)-4-{[(1S,4aR,5R,8aS)-5-(acétoxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]méthoxy}-5-méthoxy-3-(méthoxycarbonyl)-5-oxopentanoïque (non-preferred name) [French] [ACD/IUPAC Name]
D-erythro-Pentaric acid, 2-O-[[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]methyl]-3,4-dideoxy-3-(methoxycarbonyl)-, 1-methyl ester [ACD/Index Name]
Cryptoporic acid Q

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 182.9±23.6 °C
Index of Refraction: 1.510
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 120.37
ACD/KOC (pH 5.5): 420.67
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 7.49
Polar Surface Area: 125 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 408.1±5.0 cm3

Click to predict properties on the Chemicalize site


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