ChemSpider 2D Image | (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-Dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid | C21H24O10

(2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-Dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid

  • Molecular FormulaC21H24O10
  • Average mass436.409 Da
  • Monoisotopic mass436.136932 Da
  • ChemSpider ID28424385

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-Dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-Dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-méthyl-3-oxodécahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylique [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),2'-[2H]pyran]-6-carboxylic acid, decahydro-3a,4-dihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyl-3-oxo-, (2S,3aR,4S,4'S,5'R,6S,7aR)- [ACD/Index Name]
[927812-23-5] [RN]
927812-23-5 [RN]
Glochicoccin D
MFCD20260584

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 249.2±26.4 °C
Index of Refraction: 1.644
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.29
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 280.7±5.0 cm3

Click to predict properties on the Chemicalize site


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