ChemSpider 2D Image | methyl 3S-hydroxy-10,11-seco-harzianate | C21H34O4

methyl 3S-hydroxy-10,11-seco-harzianate

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID103885831

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1R,4S,6S,7R,9S,10S,12R)-10-Hydroxy-4,6,12,13,13-pentaméthyl-5-oxotricyclo[7.3.1.01,7]tridéc-6-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-2,5a-Methanoheptalene-10-acetic acid, decahydro-3-hydroxy-5,8,10,11,11-pentamethyl-9-oxo-, methyl ester, (2S,3S,5R,5aR,8S,10S,10aR)- [ACD/Index Name]
Methyl [(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.01,7]tridec-6-yl]acetate [ACD/IUPAC Name]
methyl 3S-hydroxy-10,11-seco-harzianate
Methyl-[(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.01,7]tridec-6-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 146.6±15.3 °C
Index of Refraction: 1.517
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.45
ACD/KOC (pH 5.5): 1377.14
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.45
ACD/KOC (pH 7.4): 1377.14
Polar Surface Area: 64 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 319.0±5.0 cm3

Click to predict properties on the Chemicalize site


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