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(1'S) -Dehydropestalotin

CAT: 0931-TN7540-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7540-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
330582-38-2
Target
Others
Related Pathways
Others
Bioactivity
(1'S) -Dehydropestalotin (Compound 4), an isolate from the AcOEt extract of the fungus Xylaria feejeensis [1], is a chemical compound.
Smiles
[C@@H](CCCC)(O)C1=CC(OC)=CC(=O)O1
Molecular Formula
C11H16O4
Molecular Weight
212.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-[(S)-1-Hydroxypentyl]-4-methoxy-2H-pyran-2-one
CAS Number330582-38-2
PubChem CID102307046
IUPAC Name6-[(1S)-1-hydroxypentyl]-4-methoxypyran-2-one
Molecular FormulaC11H16O4
Molecular Weight212.24
XLogP1.4
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity291
SMILES
CCCC[C@@H](C1=CC(=CC(=O)O1)OC)O
InChI
InChI=1S/C11H16O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h6-7,9,12H,3-5H2,1-2H3/t9-/m0/s1
InChIKey
FWFKXWDSIIPMJT-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of 6-[(S)-1-Hydroxypentyl]-4-methoxy-2H-pyran-2-one
CAS: 330582-38-2
CID: 102307046
Formula: C11H16O4
MW: 212.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.24
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass212.10485899
Monoisotopic Mass212.10485899
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity291
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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