Found 1 result

Search term: NITQFOMVGXXWTM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,6'S,6a'S,7a'R,7b'R)-5',6'-Dihydroxy-5-methoxy-6',6a',7a',7b'-tetrahydro-4H-spiro[naphthalene-1,2'-oxireno[2,3]naphtho[1,8-bc]furan]-4-one | C21H16O6

(1R,6'S,6a'S,7a'R,7b'R)-5',6'-Dihydroxy-5-methoxy-6',6a',7a',7b'-tetrahydro-4H-spiro[naphthalene-1,2'-oxireno[2,3]naphtho[1,8-bc]furan]-4-one

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID28646453

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,6'S,6a'S,7a'R,7b'R)-5',6'-Dihydroxy-5-methoxy-6',6a',7a',7b'-tetrahydro-4H-spiro[naphthalene-1,2'-oxireno[2,3]naphtho[1,8-bc]furan]-4-one [ACD/IUPAC Name]
Spiro[naphthalene-1(4H),2'-[2H]oxireno[2,3]naphtho[1,8-bc]furan]-4-one, 6',6'a,7'a,7'b-tetrahydro-5',6'-dihydroxy-5-methoxy-, (1R,6'S,6a'S,7a'R,7b'R)- [ACD/Index Name]
Urnucratin C

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

Density: 1.6±0.1 g/cm3
Boiling Point: 659.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 243.3±25.0 °C
Index of Refraction: 1.762
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.67
ACD/KOC (pH 5.5): 260.83
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.61
ACD/KOC (pH 7.4): 259.76
Polar Surface Area: 89 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 85.4±5.0 dyne/cm
Molar Volume: 226.0±5.0 cm3

Click to predict properties on the Chemicalize site


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