ChemSpider 2D Image | (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(2R,4E)-6-Hydroperoxy-6-methyl-4-hepten-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.0~1,15~.0~2,4~.0~2,12~.0~6,11~]icosane-8,19-dione | C29H42O6

(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(2R,4E)-6-Hydroperoxy-6-methyl-4-hepten-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID40256773

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(2R,4E)-6-Hydroperoxy-6-methyl-4-hepten-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-8,19-dion [German] [ACD/IUPAC Name]
(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(2R,4E)-6-Hydroperoxy-6-methyl-4-hepten-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione [ACD/IUPAC Name]
(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(2R,4E)-6-Hydroperoxy-6-méthyl-4-heptén-2-yl]-7,11,15-triméthyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione [French] [ACD/IUPAC Name]
9b,3a-(Epoxymethano)cyclopenta[7,8]phenanthro[8a,9-b]oxirene-7,13(6H)-dione, dodecahydro-1-[(1R,3E)-5-hydroperoxy-1,5-dimethyl-3-hexen-1-yl]-6,9a,11a-trimethyl-, (1R,3aS,3bS,4aS,5aS,6S,9aS,9bS,11aR)- [ACD/Index 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: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 210.4±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.60
ACD/KOC (pH 5.5): 1296.09
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.59
ACD/KOC (pH 7.4): 1296.07
Polar Surface Area: 85 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 398.2±5.0 cm3

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