ChemSpider 2D Image | N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-D-alloisoleucine | C23H29NO7

N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-D-alloisoleucine

  • Molecular FormulaC23H29NO7
  • Average mass431.479 Da
  • Monoisotopic mass431.194397 Da
  • ChemSpider ID21834586

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-Alloisoleucine, N-[2-[(9,10-dihydro-4,8,8-trimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]acetyl]- [ACD/Index Name]
N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-D-alloisoleucin [German] [ACD/IUPAC Name]
N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-D-alloisoleucine [ACD/IUPAC Name]
N-{2-[(4,8,8-Triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}-D-alloisoleucine [French] [ACD/IUPAC Name]
(2R,3R)-3-methyl-2-[2-(4,8,8-trimethyl-2-oxopyrano[6,5-f]chroman-5-yloxy)acetylamino]pentanoic acid
(2R,3S)-3-methyl-2-(2-((4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetamido)pentanoic acid
3-Methyl-2-[2-(4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yloxy)-acetylamino]-pentanoic acid
N-{[(4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-D-isoleucine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 694.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.7±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 20.44
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 111 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 352.2±3.0 cm3

Click to predict properties on the Chemicalize site


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