Found 1 result

Search term: 78438437 (Found by CSID)
ChemSpider 2D Image | Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1. 0~3,7~]dec-4-ene-1-carboxylate | C32H33ClO11

Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1. 03,7]dec-4-ene-1-carboxylate

  • Molecular FormulaC32H33ClO11
  • Average mass629.051 Da
  • Monoisotopic mass628.171143 Da
  • ChemSpider ID78438437

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,6R,7S)-7-Chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-méthylbenzoyl)oxy]-5-hydroxy-1-(3-méthyl-2-butén-1-yl)-7-oxabicyclo[4.1.0]hept-3-én-3-yl]-3-hydroxy-6-méthyl-2,8-dioxotricyclo[4.3.1.03,7] déc-4-ène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,5-Methano-5H-indene-5-carboxylic acid, 7a-chloro-2-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-1,3a,4,6,7,7a-hexahydr o-1-hydroxy-3a-methyl-7,8-dioxo-, methyl ester, (1S,3aR,5S,7aS)- [ACD/Index Name]
Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1. ;03,7]dec-4-ene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,3S,6R,7S)-7-chlor-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1.0 ;3,7]dec-4-en-1-carboxylat [German] [ACD/IUPAC Name]
Chloropupukeanone A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.5±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1093.22
ACD/KOC (pH 5.5): 5189.08
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 531.51
ACD/KOC (pH 7.4): 2522.84
Polar Surface Area: 180 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 406.5±5.0 cm3

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