ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-1-{2-[(6S)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-8-yl]ethyl}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non -preferred name) | C33H42O12

(1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-1-{2-[(6S)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-8-yl]ethyl}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non -preferred name)

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID8683638

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-1-{2-[(6S)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-8-yl]ethyl}-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure (non-pref erred name) [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-1-{2-[(6S)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-8-yl]ethyl}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non -preferred name) [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-diméthyl-2-octenoyl]oxy}-4,7-dihydroxy-1-{2-[(6S)-6-méthyl-6,7-dihydro-5H-benzo[7]annulén-8-yl]éthyl}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique ( non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 821.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 258.7±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 11.76
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 197 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 455.1±5.0 cm3

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