ChemSpider 2D Image | Cochlearoid A | C40H48O8

Cochlearoid A

  • Molecular FormulaC40H48O8
  • Average mass656.804 Da
  • Monoisotopic mass656.334900 Da
  • ChemSpider ID35143520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5S)-16-[(2Z,6E)-3-(Acétoxyméthyl)-7,11-diméthyl-2,6,10-dodécatrién-1-yl]-10,14-dihydroxy-2-isopropényl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaène-5-car boxylate de méthyle [French] [ACD/IUPAC Name]
5,8a-Methano-8aH-[1]benzopyrano[2,3,4-fg][1]benzoxocin-5(6H)-carboxylic acid, 10-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyl-2,6,10-dodecatrien-1-yl]-7,8-dihydro-1,12-dihydroxy-8-(1-methylethenyl)-, methyl ester, (5S,8S,8aR)- [ACD/Index Name]
Cochlearoid A
Methyl (1R,2S,5S)-16-[(2Z,6E)-3-(acetoxymethyl)-7,11-dimethyl-2,6,10-dodecatrien-1-yl]-10,14-dihydroxy-2-isopropenyl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen e-5-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,5S)-16-[(2Z,6E)-3-(acetoxymethyl)-7,11-dimethyl-2,6,10-dodecatrien-1-yl]-10,14-dihydroxy-2-isopropenyl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen -5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 782.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 236.4±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 183.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 9.63
ACD/LogD (pH 5.5): 9.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3133728.25
ACD/LogD (pH 7.4): 9.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3105549.00
Polar Surface Area: 112 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 532.4±5.0 cm3

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