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Diacetoxyscirpenol

CAT: 0607-BA7581-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7581-5Size:5 mg
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CAS Number
2270-40-8
Form
A solid
Molecular Formula
C19H26O7
Molecular Weight
366.41
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Diacetoxyscirpenol

diacetoxyscirpenol has been reported in Fusarium graminearum, Albifimbria verrucaria, and Caenorhabditis elegans with data available.

CAS Number2270-40-8
PubChem CID15571694
IUPAC Name[(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Molecular FormulaC19H26O7
Molecular Weight366.4
XLogP0.2
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity687
SMILES
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
InChIKey
AUGQEEXBDZWUJY-NMAPUUFXSA-N
Chemical Structure
2D Structure
2D structure of Diacetoxyscirpenol
CAS: 2270-40-8
CID: 15571694
Formula: C19H26O7
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass366.16785316
Monoisotopic Mass366.16785316
Topological Polar Surface Area94.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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