ChemSpider 2D Image | (3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,5,5-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid | C28H38O5

(3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,5,5-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID23339026

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,5,5-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid [ACD/IUPAC Name]
(3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,5,5-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-3-methylpentansäure [German] [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-6-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-β,2,5,5-tetramethyl-, (βS,1R,4aR,6S,8aR)- [ACD/Index Name]
Acide (3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-2,5,5-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-3-méthylpentanoïque [French] [ACD/IUPAC Name]
(3S)-5-[(1R,4aR,6S,8aR)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5,5-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid
3α-O-trans-p-coumaroyl-7-labden-15-oic acid
CHEMBL494656
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494656/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 192.6±23.6 °C
Index of Refraction: 1.567
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 8102.73
ACD/KOC (pH 5.5): 12990.42
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 129.39
ACD/KOC (pH 7.4): 207.43
Polar Surface Area: 84 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 395.1±5.0 cm3

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