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Osthenone

CAT: 0926-MEA78990-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MEA78990-01Size:5 mg
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CAS Number
112789-90-9
MDL Number
MFCD23103678
Smiles
CC (=O) C=CC1=C (C=CC2=C1OC (=O) C=C2) OC
Molecular Formula
C14H12O4
Molecular Weight
244.24 g/mol
Controlled
No

Chemical Information

Osthenone

7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]chromen-2-one has been reported in Citrus sulcata, Glycosmis pentaphylla, and other organisms with data available.

CAS Number112789-90-9
PubChem CID13917410
IUPAC Name7-methoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one
Molecular FormulaC14H12O4
Molecular Weight244.24
XLogP2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity397
SMILES
CC(=O)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC
InChI
InChI=1S/C14H12O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-8H,1-2H3/b6-3+
InChIKey
FNFVAKUIMOKUQL-ZZXKWVIFSA-N
Chemical Structure
2D Structure
2D structure of Osthenone
CAS: 112789-90-9
CID: 13917410
Formula: C14H12O4
MW: 244.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.24
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass244.07355886
Monoisotopic Mass244.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity397
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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