ChemSpider 2D Image | (5aS,6S,8aS)-6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-3,4'-Dihydroxy-2,2,5a,7-tetramethyldecahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-5'-yl]-2,2,5a,6-tetramethylhexahydro-2H-cyclopenta[b]oxepin-3(4H)-one | C30H50O6

(5aS,6S,8aS)-6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-3,4'-Dihydroxy-2,2,5a,7-tetramethyldecahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-5'-yl]-2,2,5a,6-tetramethylhexahydro-2H-cyclopenta[b]oxepin-3(4H)-one

  • Molecular FormulaC30H50O6
  • Average mass506.714 Da
  • Monoisotopic mass506.360748 Da
  • ChemSpider ID8227498

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5aS,6S,8aS)-6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-3,4'-Dihydroxy-2,2,5a,7-tetramethyldecahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-5'-yl]-2,2,5a,6-tetramethylhexahydro-2H-cyclopenta[b]oxepin-3(4H)-on [German] [ACD/IUPAC Name]
(5aS,6S,8aS)-6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-3,4'-Dihydroxy-2,2,5a,7-tetramethyldecahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-5'-yl]-2,2,5a,6-tetramethylhexahydro-2H-cyclopenta[b]oxepin-3(4H)-one [ACD/IUPAC Name]
(5aS,6S,8aS)-6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-3,4'-Dihydroxy-2,2,5a,7-tétraméthyldécahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-5'-yl]-2,2,5a,6-tétraméthylhexahydro-2H-cyclopenta[b]oxépin-3(4H)-one [French] [ACD/IUPAC Name]
2H-Cyclopent[b]oxepin-3(4H)-one, 6-[(3R,4'S,5'R,5aR,6S,7S,9aS)-decahydro-3,4'-dihydroxy-2,2,5a,7-tetramethylspiro[1-benzoxepin-6(2H),2'(3'H)-furan]-5'-yl]hexahydro-2,2,5a,6-tetramethyl-, (5aS,6S,8aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514920/
Yardenone B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 192.9±25.0 °C
Index of Refraction: 1.544
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.23
ACD/KOC (pH 5.5): 3382.86
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.23
ACD/KOC (pH 7.4): 3382.86
Polar Surface Area: 85 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 440.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement