ChemSpider 2D Image | (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,4E)-6-Hydroxy-6-methyl-4-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadec-18-en-13-ol | C27H42O4

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,4E)-6-Hydroxy-6-methyl-4-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID40256707

  • 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,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,4E)-6-Hydroxy-6-methyl-4-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol [German] [ACD/IUPAC Name]
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,4E)-6-Hydroxy-6-methyl-4-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol [ACD/IUPAC Name]
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,4E)-6-Hydroxy-6-méthyl-4-heptén-2-yl]-6,10-diméthyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadéc-18-én-13-ol [French] [ACD/IUPAC Name]
3b,5a-Etheno-1H-benz[c]indeno[5,4-e][1,2]dioxin-7-ol, 2,3,3a,6,7,8,9,9a,9b,10,11,11a-dodecahydro-1-[(1R,3E)-5-hydroxy-1,5-dimethyl-3-hexen-1-yl]-9a,11a-dimethyl-, (1R,3aR,3bS,5aS,7S,9aR,9bR,11aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7821.57
ACD/KOC (pH 5.5): 21301.52
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7821.57
ACD/KOC (pH 7.4): 21301.52
Polar Surface Area: 59 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 375.4±5.0 cm3

Click to predict properties on the Chemicalize site


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