ChemSpider 2D Image | 2-[(1R,3R,7R)-6,8-Dimethyl-10-oxotricyclo[4.4.0.0~2,7~]dec-8-en-3-yl]-2-propanyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside | C26H40O11

2-[(1R,3R,7R)-6,8-Dimethyl-10-oxotricyclo[4.4.0.02,7]dec-8-en-3-yl]-2-propanyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside

  • Molecular FormulaC26H40O11
  • Average mass528.589 Da
  • Monoisotopic mass528.257080 Da
  • ChemSpider ID30787676

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

2-[(1R,3R,7R)-6,8-Dimethyl-10-oxotricyclo[4.4.0.02,7]dec-8-en-3-yl]-2-propanyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-[(1R,3R,7R)-6,8-Dimethyl-10-oxotricyclo[4.4.0.02,7]dec-8-en-3-yl]-2-propanyl-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de 2-[(1R,3R,7R)-6,8-diméthyl-10-oxotricyclo[4.4.0.02,7]déc-8-én-3-yl]-2-propanyle [French] [ACD/IUPAC Name]
Tricyclo[4.4.0.02,7]dec-4-en-3-one, 1,5-dimethyl-8-[1-methyl-1-[[6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]ethyl]-, (2R,6R,8R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL398270/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 744.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 246.2±26.4 °C
Index of Refraction: 1.616
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.57
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.57
Polar Surface Area: 175 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 366.4±5.0 cm3

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