Found 1 result

Search term: KHEARQDBBBPRIC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R,2R,3aS,8bS)-5-(4-Methoxy-4-oxobutyl)-1-[(1E)-4-methyl-3-oxo-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-yl 4-methylbenzoate | C33H36O6

(1R,2R,3aS,8bS)-5-(4-Methoxy-4-oxobutyl)-1-[(1E)-4-methyl-3-oxo-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-yl 4-methylbenzoate

  • Molecular FormulaC33H36O6
  • Average mass528.635 Da
  • Monoisotopic mass528.251160 Da
  • ChemSpider ID9202995
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,2R,3aS,8bS)-5-(4-Methoxy-4-oxobutyl)-1-[(1E)-4-methyl-3-oxo-1-octen-6-in-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-yl-4-methylbenzoat [German] [ACD/IUPAC Name]
(1R,2R,3aS,8bS)-5-(4-Methoxy-4-oxobutyl)-1-[(1E)-4-methyl-3-oxo-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-yl 4-methylbenzoate [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-[(4-methylbenzoyl)oxy]-1-[(1E)-4-methyl-3-oxo-1-octen-6-yn-1-yl]-, methyl ester, (1R,2R,3aS,8bS)- [ACD/Index Name]
4-Méthylbenzoate de (1R,2R,3aS,8bS)-5-(4-méthoxy-4-oxobutyl)-1-[(1E)-4-méthyl-3-oxo-1-octén-6-yn-1-yl]-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furan-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 272.6±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48268.13
ACD/KOC (pH 5.5): 78369.38
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48268.13
ACD/KOC (pH 7.4): 78369.38
Polar Surface Area: 79 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 440.4±5.0 cm3

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