ChemSpider 2D Image | (2E,4E)-5-{(1R,7S,8S,9R)-7-Acetoxy-4-[(benzyloxy)carbonyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0~1,7~]tridec-3-en-9-yl}-2-methyl-2,4-pentadienoic acid | C29H32O8

(2E,4E)-5-{(1R,7S,8S,9R)-7-Acetoxy-4-[(benzyloxy)carbonyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl}-2-methyl-2,4-pentadienoic acid

  • Molecular FormulaC29H32O8
  • Average mass508.560 Da
  • Monoisotopic mass508.209717 Da
  • ChemSpider ID21169312
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2E,4E)-5-{(1R,7S,8S,9R)-7-Acetoxy-4-[(benzyloxy)carbonyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl}-2-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-{(1R,7S,8S,9R)-7-Acetoxy-4-[(benzyloxy)carbonyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl}-2-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-(phenylmethyl) ester, (3R,4S,4aS,9aR)- [ACD/Index Name]
Acide (2E,4E)-5-{(1R,7S,8S,9R)-7-acétoxy-4-[(benzyloxy)carbonyl]-9-méthyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridéc-3-én-9-yl}-2-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
PseudoLarix acid B

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

nchembio.2007.53-comp18 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 686.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 224.8±25.0 °C
Index of Refraction: 1.596
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 41.58
ACD/KOC (pH 5.5): 256.95
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.04
Polar Surface Area: 116 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 392.7±5.0 cm3

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