ChemSpider 2D Image | (4R)-4-[(1S,3R,6R,7R,12S,13S)-13-Isopropenyl-12-(3-methoxy-3-oxopropyl)-3,7-dimethyl-9-oxo-15-oxatetracyclo[10.2.1.0~2,10~.0~3,7~]pentadec-2(10)-en-6-yl]pentanoic acid | C28H40O6

(4R)-4-[(1S,3R,6R,7R,12S,13S)-13-Isopropenyl-12-(3-methoxy-3-oxopropyl)-3,7-dimethyl-9-oxo-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID78441403

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4R)-4-[(1S,3R,6R,7R,12S,13S)-13-Isopropenyl-12-(3-methoxy-3-oxopropyl)-3,7-dimethyl-9-oxo-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid [ACD/IUPAC Name]
(4R)-4-[(1S,3R,6R,7R,12S,13S)-13-Isopropenyl-12-(3-methoxy-3-oxopropyl)-3,7-dimethyl-9-oxo-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentansäure [German] [ACD/IUPAC Name]
7,10-Epoxycyclohept[e]indene-3-butanoic acid, 1,2,3,3a,4,5,6,7,8,9,10,10b-dodecahydro-7-(3-methoxy-3-oxopropyl)-γ,3a,10b-trimethyl-8-(1-methylethenyl)-5-oxo-, (γR,3R,3aR,7S,8S,10S,10bR)- [ACD/Index Name]
Acide (4R)-4-[(1S,3R,6R,7R,12S,13S)-13-isopropényl-12-(3-méthoxy-3-oxopropyl)-3,7-diméthyl-9-oxo-15-oxatétracyclo[10.2.1.02,10.03,7]pentadéc-2(10)-én-6-yl]pentanoïque [French] [ACD/IUPAC Name]
Cochlate B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 195.5±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 260.18
ACD/KOC (pH 5.5): 1089.06
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 17.37
Polar Surface Area: 90 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 403.6±5.0 cm3

Click to predict properties on the Chemicalize site


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