ChemSpider 2D Image | (1R,4R,5R,10S,13R,15S,18R)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4,10,18-trimethyl-12,19,20-trioxahexacyclo[9.7.1.1~10,13~.0~1,9~.0~4,8~.0~13,18~]icos-8-en-15-ol | C29H44O4

(1R,4R,5R,10S,13R,15S,18R)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4,10,18-trimethyl-12,19,20-trioxahexacyclo[9.7.1.110,13.01,9.04,8.013,18]icos-8-en-15-ol

  • Molecular FormulaC29H44O4
  • Average mass456.657 Da
  • Monoisotopic mass456.323975 Da
  • ChemSpider ID78436867

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1R,4R,5R,10S,13R,15S,18R)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4,10,18-trimethyl-12,19,20-trioxahexacyclo[9.7.1.110,13.01,9.04,8.013,18]icos-8-en-15-ol [German] [ACD/IUPAC Name]
(1R,4R,5R,10S,13R,15S,18R)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4,10,18-trimethyl-12,19,20-trioxahexacyclo[9.7.1.110,13.01,9.04,8.013,18]icos-8-en-15-ol [ACD/IUPAC Name]
(1R,4R,5R,10S,13R,15S,18R)-5-[(2R,3E,5R)-5,6-Diméthyl-3-heptén-2-yl]-4,10,18-triméthyl-12,19,20-trioxahexacyclo[9.7.1.110,13.01,9.04,8.013,18]icos-8-én-15-ol [French] [ACD/IUPAC Name]
1,3a:2,7b-Diepoxy-4H-benz[b]indeno[5,4-d]oxepin-5-ol, 1,2,5,6,7,7a,8,9,9a,10,11,12-dodecahydro-1,7a,9a-trimethyl-10-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (1S,3aR,5S,7aR,7bR,9aR,10R)- [ACD/Index Name]
Eringiacetal A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 284.3±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 305906.06
ACD/KOC (pH 5.5): 293871.69
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 305906.06
ACD/KOC (pH 7.4): 293871.69
Polar Surface Area: 48 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 397.9±5.0 cm3

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