ChemSpider 2D Image | Methyl (1a'S,1b'R,2S,5'S,5a'S,6a'S)-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-5'-(alpha-L-talopyranosyloxy)-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxy late | C27H28O15

Methyl (1a'S,1b'R,2S,5'S,5a'S,6a'S)-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-5'-(α-L-talopyranosyloxy)-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxy late

  • Molecular FormulaC27H28O15
  • Average mass592.502 Da
  • Monoisotopic mass592.142822 Da
  • ChemSpider ID552375

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

Methyl (1a'S,1b'R,2S,5'S,5a'S,6a'S)-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-5'-(α-L-talopyranosyloxy)-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxy late [ACD/IUPAC Name]
Spiro[furan-2(5H),6'(5'H)-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylic acid, 1'a,1'b,5'a,6'a-tetrahydro-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-5'-(α-L-talopyranosyloxy)-, methyl ester, (1a'S,1b 'R,2S,5'S,5a'S,6a'S)- [ACD/Index Name]
methyl rel-(1a'R,2R,5'R,6a'R)-5'-(hexopyranosyloxy)-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylate
spiro[furan-2(5H),6'(5'H)-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylic acid, 5'-(hexopyranosyloxy)-1'a,1'b,5'a,6'a-tetrahydro-4-(4-hydroxy-3-methoxybenzoyl)-5-oxo-, methyl ester, (1a'S,2S,5'S,6a'
Yopaaoside A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 917.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 306.8±27.8 °C
Index of Refraction: 1.688
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 220 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 91.7±5.0 dyne/cm
Molar Volume: 349.2±5.0 cm3

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