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Search term: 78436516 (Found by CSID)
ChemSpider 2D Image | Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxo-1'H,4H-spiro[1,3-benzod ioxine-2,2'-tricyclo[4.3.1.0~3,7~]deca[4,8]diene]-1'-carboxylate | C33H35ClO11

Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxo-1'H,4H-spiro[1,3-benzod ioxine-2,2'-tricyclo[4.3.1.03,7]deca[4,8]diene]-1'-carboxylate

  • Molecular FormulaC33H35ClO11
  • Average mass643.077 Da
  • Monoisotopic mass642.186768 Da
  • ChemSpider ID78436516

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxo-1'H,4H-spiro[1,3-benzod ;ioxine-2,2'-tricyclo[4.3.1.03,7]deca[4,8]diene]-1'-carboxylate [ACD/IUPAC Name]
chloropupukeanolide D

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

Density: 1.5±0.1 g/cm3
Boiling Point: 852.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 469.2±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2859.74
ACD/KOC (pH 5.5): 10310.61
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1154.18
ACD/KOC (pH 7.4): 4161.31
Polar Surface Area: 165 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 415.7±5.0 cm3

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