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Flagranone C

CAT: 0013-GTR19255318-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255318-01Size:10 mg
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Description
Flagranone C is a natural product identified within Arthrobotrys flagrans.
CAS Number
255064-43-8
Field of Research
Infectious Disease & Virology
Smiles
C (/C=C (/C=O) \C) (OC (C) =O) C12C (O1) C (=O) C (COC (C) =O) =CC2=O
Molecular Formula
C16H16O8
Molecular Weight
336.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Flagranone C

Flagranone C is a member of cyclohexenones.

CAS Number255064-43-8
PubChem CID10664572
IUPAC Name[6-[(E)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
Molecular FormulaC16H16O8
Molecular Weight336.29
XLogP-0.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity686
SMILES
C/C(=C\C(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)/C=O
InChI
InChI=1S/C16H16O8/c1-8(6-17)4-13(23-10(3)19)16-12(20)5-11(7-22-9(2)18)14(21)15(16)24-16/h4-6,13,15H,7H2,1-3H3/b8-4+
InChIKey
HSTGWHJVZDXYFE-XBXARRHUSA-N
Chemical Structure
2D Structure
2D structure of Flagranone C
CAS: 255064-43-8
CID: 10664572
Formula: C16H16O8
MW: 336.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.29
XLogP3-0.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass336.08451746
Monoisotopic Mass336.08451746
Topological Polar Surface Area116 Ų
Heavy Atom Count24
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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