ChemSpider 2D Image | 6alpha-malonyloxymanoyl oxide | C23H36O5

6α-malonyloxymanoyl oxide

  • Molecular FormulaC23H36O5
  • Average mass392.529 Da
  • Monoisotopic mass392.256287 Da
  • ChemSpider ID23341191

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-[(3R,4aR,6S,6aS,10aS,10bR)-3-Ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-6-yl] propanedioate
1034180-73-8 [RN]
3-Oxo-3-{[(3R,4aR,6S,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl]oxy}propanoic acid [ACD/IUPAC Name]
3-Oxo-3-{[(3R,4aR,6S,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl]oxy}propansäure [German] [ACD/IUPAC Name]
6α-malonyloxymanoyl oxide
Acide 3-oxo-3-{[(3R,4aR,6S,6aS,10aS,10bR)-3,4a,7,7,10a-pentaméthyl-3-vinyldodécahydro-1H-benzo[f]chromén-6-yl]oxy}propanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-6-yl] ester [ACD/Index Name]
3-{[(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-6-yl]oxy}-3-oxopropanoic acid
6 α-malonyloxymanoyl oxide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480513/
  • Miscellaneous

    • Chemical Class:

      The malonate ester of a labdane diterpenoid. Isolated from the aerial parts of <ital>Stemodia foliosa</ital>, it exhibits antibacterial activity. ChEBI CHEBI:66662
      The malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66662, CHEBI:66662

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpdier, confirmed from ChEMBL and DOI: 10.1021/np800106x]
      Stemodia foliosa (Scrophulariaceae) Susan Richardson [Structure found in ChemSpdier, confirmed from ChEMBL and DOI: 10.1021/np800106x]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 154.5±19.4 °C
Index of Refraction: 1.523
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 29.68
ACD/KOC (pH 5.5): 63.88
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 7.57
Polar Surface Area: 73 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 351.8±5.0 cm3

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