ChemSpider 2D Image | (2R,4'S,4aR,6'R,8aR)-4'-[(3,3-Dimethyl-1-cyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethyl-3',4',4a,5',6',8a-hexahydrospiro[chromene-2,2'-pyran]-6(5H)-one | C26H38O5

(2R,4'S,4aR,6'R,8aR)-4'-[(3,3-Dimethyl-1-cyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethyl-3',4',4a,5',6',8a-hexahydrospiro[chromene-2,2'-pyran]-6(5H)-one

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID40256857

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4'S,4aR,6'R,8aR)-4'-[(3,3-Dimethyl-1-cyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethyl-3',4',4a,5',6',8a-hexahydrospiro[chromene-2,2'-pyran]-6(5H)-on [German] [ACD/IUPAC Name]
(2R,4'S,4aR,6'R,8aR)-4'-[(3,3-Dimethyl-1-cyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethyl-3',4',4a,5',6',8a-hexahydrospiro[chromene-2,2'-pyran]-6(5H)-one [ACD/IUPAC Name]
(2R,4'S,4aR,6'R,8aR)-4'-[(3,3-Diméthyl-1-cyclohexén-1-yl)méthyl]-4-(hydroxyméthyl)-6'-méthoxy-4',7-diméthyl-3',4',4a,5',6',8a-hexahydrospiro[chromene-2,2'-pyran]-6(5H)-one [French] [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-2,2'-[2H]pyran]-6(5H)-one, 4'-[(3,3-dimethyl-1-cyclohexen-1-yl)methyl]-3',4',4a,5',6',8a-hexahydro-4-(hydroxymethyl)-6'-methoxy-4',7-dimethyl-, (2R,4'S,4aR,6'R,8aR)- [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: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 183.3±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5376.68
ACD/KOC (pH 5.5): 16288.99
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5376.68
ACD/KOC (pH 7.4): 16288.99
Polar Surface Area: 65 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 374.5±5.0 cm3

Click to predict properties on the Chemicalize site


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