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ChemSpider ID: |
21435597
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Empirical Formula: |
C15H22O5
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Molecular Weight: |
282.3322
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Nominal Mass: |
282
Da
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Average Mass: |
282.3322
Da
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Monoisotopic Mass: |
282.146724
Da
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Systematic Name: |
(1aR,2S,5S,6R,7R,7aS)-5-methyl-1a-(3-methylbut-2-enyl)-2,3,5,6,7,7a-hexahydrooxireno[2,3-g]isochromene-2,6,7-triol
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SMILES: |
CC1C(C2=C(CO1)C(C3(C(C2O)O3)CC=C(C)C)O)O
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InChI: |
InChI=1/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3/t8-,11-,12+,13-,14-,15+/m0/s1
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InChIKey: |
ICHJNTDKHBXTFN-CMZGOGIXBZ
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Std. InChI: |
InChI=1S/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3/t8-,11-,12+,13-,14-,15+/m0/s1
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Std. InChIKey: |
ICHJNTDKHBXTFN-CMZGOGIXSA-N
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Description
Bisbynin is a metabolite from the Stachybotrys bisbyi fungus.
Stachybotrys are plant and animal pathogens.
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ACD/LogP: |
1.84
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.84
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ACD/LogD (pH 7.4): |
1.84
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
5
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#H bond donors: |
3
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#Freely Rotating Bonds: |
5
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Polar Surface Area: |
82.45
Å2
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Index of Refraction: |
1.592
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Molar Refractivity: |
72.49
cm3
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Molar Volume: |
214
cm3
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Polarizability: |
28.73
10-24cm3
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Surface Tension: |
55.4
dyne/cm
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Density: |
1.31
g/cm3
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Flash Point: |
254
°C
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Enthalpy of Vaporization: |
88.02
kJ/mol
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Boiling Point: |
496.4
°C at 760 mmHg
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Vapour Pressure: |
6.16E-12
mmHg at 25°C
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