ChemSpider 2D Image | (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-Acetoxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-en-9-yl (2Z)-2-methyl-2-butenoate | C28H40O8

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-Acetoxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID8204692

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-Acetoxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-Acetoxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acétoxy-13-hydroxy-8-méthoxy-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-én-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,2R,3R,4aR,6S,7S,7aS,8E,10R,11R,11aS)-2-(acetyloxy)-1,1a,2,3,4,6,7,10,11,11a-decahydro-7-hydroxy-11-methoxy-1,1,3,6,9-pentamethyl-4-oxo-4a,7a-epoxy-5H-cyclopenta[a]cycl opropa[f]cycloundecen-10-yl ester, (2Z)- [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: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 190.2±25.0 °C
Index of Refraction: 1.545
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1884.99
ACD/KOC (pH 5.5): 7692.44
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1884.99
ACD/KOC (pH 7.4): 7692.44
Polar Surface Area: 112 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 416.1±5.0 cm3

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