ChemSpider 2D Image | (5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-(3-Hydroxybutyl)-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.0~1,5~.0~6,10~.0~9,13~]tetradec-3-ylidene]-4-methoxy-3-methyl-2(5H)-furanone | C22H29NO6

(5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-(3-Hydroxybutyl)-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradec-3-ylidene]-4-methoxy-3-methyl-2(5H)-furanone

  • Molecular FormulaC22H29NO6
  • Average mass403.469 Da
  • Monoisotopic mass403.199493 Da
  • ChemSpider ID28527092
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-(3-Hydroxybutyl)-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradec-3-yliden]-4-methoxy-3-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-(3-Hydroxybutyl)-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradec-3-ylidene]-4-methoxy-3-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-(3-Hydroxybutyl)-4-méthyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tétradéc-3-ylidène]-4-méthoxy-3-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2S,2aS,6S,7aS,7bS,8R,9S)-hexahydro-7b-(3-hydroxybutyl)-9-methyl-4H-2,2,6-(epoxy[1,3,3]propanetriyl)furo[2,3,4-gh]pyrrolizin-10-ylidene]-4-methoxy-3-methyl-, (5Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 295.8±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.77
Polar Surface Area: 77 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 292.6±5.0 cm3

Click to predict properties on the Chemicalize site






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