ChemSpider 2D Image | (4S,5S,8R)-9-Formyl-5-hydroxy-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C20H28O5

(4S,5S,8R)-9-Formyl-5-hydroxy-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID78445385

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(4S,5S,8R)-9-Formyl-5-hydroxy-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(4S,5S,8R)-9-Formyl-5-hydroxy-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-hydroxy-8a-(hydroxymethyl)-7-methyl-3-(1-methylethyl)-, (4aR,7S,7aS)- [ACD/Index Name]
Acide (4S,5S,8R)-9-formyl-5-hydroxy-2-(hydroxyméthyl)-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
7-Hydroxysordaricin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 271.7±26.6 °C
Index of Refraction: 1.648
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.54
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 254.2±3.0 cm3

Click to predict properties on the Chemicalize site


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