ChemSpider 2D Image | marneral | C30H50O

marneral

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID26333107

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

3-{(1S,2R,3R)-6-Isopropyliden-2,3-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]cyclohexyl}propanal [German] [ACD/IUPAC Name]
3-{(1S,2R,3R)-6-Isopropylidene-2,3-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]cyclohexyl}propanal [ACD/IUPAC Name]
3-{(1S,2R,3R)-6-Isopropylidène-2,3-diméthyl-2-[(3E,7E)-4,8,12-triméthyl-3,7,11-tridécatrién-1-yl]cyclohexyl}propanal [French] [ACD/IUPAC Name]
Cyclohexanepropanal, 2,3-dimethyl-6-(1-methylethylidene)-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (1S,2R,3R)- [ACD/Index Name]
marneral
(+)-marneral
3-{(1S,2R,3R)-2,3-dimethyl-6-(propan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl}propanal

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

CHEBI:63465 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (<stereo>E</stereo>,<stereo>E</stereo>)-4,8,12-trimet hyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1<stereo>S</stereo>,2<stereo>R</stereo>,3<stereo>R</stereo>-enantiomer). ChEBI CHEBI:63465
      A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimet; hyltrideca-3,7,11-trien-1-yl gro up at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63465

    • Compound Source:

      Arabidopsis thaliana col PlantCyc CPD-10285
      Linum usitatissimum PlantCyc CPD-10285
      marneral biosynthesis PlantCyc CPD-10285

    • Bio Activity:

      (3S)-2,3-epoxy-2,3-dihydrosqualene -> marneral PlantCyc CPD-10285

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

Density: 0.9±0.1 g/cm3
Boiling Point: 508.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 286.5±10.6 °C
Index of Refraction: 1.481
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 11.97
ACD/LogD (pH 5.5): 10.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 17 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 487.1±3.0 cm3

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