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Phyllostine

CAT: 0926-CBA27089-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA27089-02Size:10 mg
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CAS Number
27270-89-9
MDL Number
MFCD23103620
Smiles
C1=C (C (=O) C2C (C1=O) O2) CO
Molecular Formula
C7H6O4
Molecular Weight
154.12 g/mol
Controlled
No

Chemical Information

Phyllostine

Phyllostine is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is a primary allylic alcohol, an epoxide and a cyclic ketone.

CAS Number27270-89-9
PubChem CID168678
IUPAC Name(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
Molecular FormulaC7H6O4
Molecular Weight154.12
XLogP-0.7
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity266
SMILES
C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO
InChI
InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1
InChIKey
PLELZLHJHUZIGY-RQJHMYQMSA-N
Chemical Structure
2D Structure
2D structure of Phyllostine
CAS: 27270-89-9
CID: 168678
Formula: C7H6O4
MW: 154.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.12
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass154.02660867
Monoisotopic Mass154.02660867
Topological Polar Surface Area66.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity266
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N3076Phyllostine

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