ChemSpider 2D Image | (3S,3aR,11aR,13bR)-3-[(1S)-1-Hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one | C30H40O5

(3S,3aR,11aR,13bR)-3-[(1S)-1-Hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID65047911

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3S,3aR,11aR,13bR)-3-[(1S)-1-Hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-on [German] [ACD/IUPAC Name]
(3S,3aR,11aR,13bR)-3-[(1S)-1-Hydroxy-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-3a,11,11,13b-tetramethyl-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one [ACD/IUPAC Name]
(3S,3aR,11aR,13bR)-3-[(1S)-1-Hydroxy-1-(5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)éthyl]-3a,11,11,13b-tétraméthyl-2,3,3a,4,5,11,11a,12,13,13b-décahydroindéno[5',4':4,5]cyclohepta[1,2-c]oxépin-9(1H)-one [French] [ACD/IUPAC Name]
Indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 3-[(1S)-1-(3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)-1-hydroxyethyl]-2,3,3a,4,5,11,11a,12,13,13b-decahydro-3a,11,11,13b-tetramethyl-, (3S,3aR,11aR,13 bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 223.4±25.0 °C
Index of Refraction: 1.580
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9409.98
ACD/KOC (pH 5.5): 24315.59
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9409.97
ACD/KOC (pH 7.4): 24315.59
Polar Surface Area: 73 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 404.5±5.0 cm3

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