ChemSpider 2D Image | Methyl (2S,2'S,3'S,3aR,4S,4a'S,5S,6'S,8a'S)-3',6'-dihydroxy-2',3a,4,5',5',7,8a'-heptamethyl-6-oxo-3',3a,4,4',4a',5,5',6,6',7',8',8a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxyla te | C26H40O6

Methyl (2S,2'S,3'S,3aR,4S,4a'S,5S,6'S,8a'S)-3',6'-dihydroxy-2',3a,4,5',5',7,8a'-heptamethyl-6-oxo-3',3a,4,4',4a',5,5',6,6',7',8',8a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxyla te

  • Molecular FormulaC26H40O6
  • Average mass448.592 Da
  • Monoisotopic mass448.282501 Da
  • ChemSpider ID58196707

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,2'S,3'S,3aR,4S,4a'S,5S,6'S,8a'S)-3',6'-Dihydroxy-2',3a,4,5',5',7,8a'-heptaméthyl-6-oxo-3',3a,4,4',4a',5,5',6,6',7',8',8a'-dodécahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxylate de m éthyle [French] [ACD/IUPAC Name]
Methyl (2S,2'S,3'S,3aR,4S,4a'S,5S,6'S,8a'S)-3',6'-dihydroxy-2',3a,4,5',5',7,8a'-heptamethyl-6-oxo-3',3a,4,4',4a',5,5',6,6',7',8',8a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxyla te [ACD/IUPAC Name]
Methyl-(2S,2'S,3'S,3aR,4S,4a'S,5S,6'S,8a'S)-3',6'-dihydroxy-2',3a,4,5',5',7,8a'-heptamethyl-6-oxo-3',3a,4,4',4a',5,5',6,6',7',8',8a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxyla t [German] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-5-carboxylic acid, 3',3a,4,4',4'a,5,5',6,6',7',8',8'a-dodecahydro-3',6'-dihydroxy-2',3a,4,5',5',7,8'a-heptamethyl-6-oxo-, methyl ester, (2S,2'S,3'S,3aR,4S,4 a'S,5S,6'S,8a'S)- [ACD/Index Name]
Chermesin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 179.0±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.33
ACD/KOC (pH 5.5): 3036.03
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.74
ACD/KOC (pH 7.4): 3032.54
Polar Surface Area: 93 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 378.3±5.0 cm3

Click to predict properties on the Chemicalize site


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