ChemSpider 2D Image | (1R,2S,4S,5R,8S,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aS,7R,7aR)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic ac id | C29H40O6

(1R,2S,4S,5R,8S,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aS,7R,7aR)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic ac id

  • Molecular FormulaC29H40O6
  • Average mass484.624 Da
  • Monoisotopic mass484.282501 Da
  • ChemSpider ID34526493

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2S,4S,5R,8S,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aS,7R,7aR)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic ac 
id [ACD/IUPAC Name]
(1R,2S,4S,5R,8S,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aS,7R,7aR)-7-methyl-3-methylenhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(3aS,7R,7aR)-hexahydro-7-methyl-3-methylene-2H-furo[2,3-c]pyran-5-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4aS,7R,7aS,8aS)- [ACD/Index Name]
Acide (1R,2S,4S,5R,8S,9S,11R)-9-formyl-13-isopropyl-5-méthyl-2-({[(3aS,7R,7aR)-7-méthyl-3-méthylènehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}méthyl)tétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxy lique [French] [ACD/IUPAC Name]
1,4-METHANO-S-INDACENE-3A(1H)-CARBOXYLICACID,4-FORMYL-8A-[[[(3AR,5R,7R,7AS)-HEXAHYDRO-7-METHYL-3-METHYLENE-2H-FURO[2,3-C]PYRAN-5-YL]OXY]METHYL]-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-,(1R,3AR,4S,4AR,7R,7AR,8AS)-
199013-04-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 192.2±23.6 °C
Index of Refraction: 1.575
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 48.08
ACD/KOC (pH 5.5): 187.97
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 82 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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