ChemSpider 2D Image | (3R)-2,5-Dihydroxy-7-methoxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one | C18H14O7

(3R)-2,5-Dihydroxy-7-methoxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID28425465
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3R)-2,5-Dihydroxy-7-methoxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-3(4H),5'(6'H)-cyclobuta[f][1,3]benzodioxol]-4-one, 2,5-dihydroxy-7-methoxy-, (3R)- [ACD/Index Name]
(3R)-2,5-dihydroxy-7-methoxy-2,4-dihydro-9',11'-dioxaspiro[1-benzopyran-3,4'-tricyclo[6.3.0.03,6]undecane]-1',3'(6'),7'-trien-4-one
[52096-50-1]
2-Hydroxy-7-O-methylscillascillin
52096-50-1 [RN]
MFCD20260991

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

Density: 1.7±0.1 g/cm3
Boiling Point: 648.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 244.0±25.0 °C
Index of Refraction: 1.738
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.10
ACD/KOC (pH 5.5): 805.44
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 17.75
ACD/KOC (pH 7.4): 174.16
Polar Surface Area: 94 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 88.2±5.0 dyne/cm
Molar Volume: 206.7±5.0 cm3

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