ChemSpider 2D Image | 18-Deoxyherboxidiene | C25H42O5

18-Deoxyherboxidiene

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID59702408
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

{(2R,5S,6S)-6-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-Methoxy-2-pentanyl]-2-methyl-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}acetic acid [ACD/IUPAC Name]
{(2R,5S,6S)-6-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-Methoxy-2-pentanyl]-2-methyl-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}essigsäure [German] [ACD/IUPAC Name]
1200128-66-0 [RN]
18-Deoxyherboxidiene
2H-Pyran-2-acetic acid, tetrahydro-6-[(1E,3E,5S)-6-[(2R,3R)-3-[(1R,2S)-2-methoxy-1-methylbutyl]-2-methyloxiranyl]-1,5-dimethyl-1,3-hexadien-1-yl]-5-methyl-, (2R,5S,6S)- [ACD/Index Name]
Acide {(2R,5S,6S)-6-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-méthoxy-2-pentanyl]-2-méthyl-2-oxiranyl}-6-méthyl-2,4-heptadién-2-yl]-5-méthyltétrahydro-2H-pyran-2-yl}acétique [French] [ACD/IUPAC Name]
(2R,5S,6S)-tetrahydro-6-[(1E,3E,5S)-6-[(2R,3R)-3-[(1R,2S)-2-methoxy-1-methylbutyl]-2-methyl-2-oxiranyl]-1,5-dimethyl-1,3-hexadien-1-yl]-5-methyl-2H-pyran-2-acetic acid
E'18-deoxy-herboxidiene'

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

Density: 1.0±0.1 g/cm3
Boiling Point: 525.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 165.7±18.1 °C
Index of Refraction: 1.487
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 144.74
ACD/KOC (pH 5.5): 577.02
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 9.24
Polar Surface Area: 68 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 417.4±3.0 cm3

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