ChemSpider 2D Image | (4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C27H42O8

(4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC27H42O8
  • Average mass494.618 Da
  • Monoisotopic mass494.287964 Da
  • ChemSpider ID78445456

  • defined stereocentres - 3 of 12 defined stereocentres

More details:

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

(4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
(4R,5R,8R)-2-{[(6-Desoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[(6-deoxy-4-O-methylhexopyranosyl)oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-4-(hydroxymethyl)-7-methyl-3-(1-methylethyl)-, (4aR,7R,7aR)- [ACD/Index Name]
Acide (4R,5R,8R)-2-{[(6-désoxy-4-O-méthylhexopyranosyl)oxy]méthyl}-9-(hydroxyméthyl)-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
3-Deformyl-3-hydroxymethyl sordarin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 205.4±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 33.28
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 381.5±5.0 cm3

Click to predict properties on the Chemicalize site


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